2024
2024, Nov 03 - Nov 06
18th German Conference on Cheminformatics (GCC), Bad Soden
18th German Conference on Cheminformatics (GCC), Bad Soden
| Nov 04 | talk: Galileo and the Quest for 3D Searching the Chemical Space |
| Nov 04 | talk: Next Generation Topological Similarity Searching in Combinatorial Fragment Spaces |
2024, Sep 22 - Sep 26
24th EuroQSAR, Barcelona/Spain
24th EuroQSAR, Barcelona/Spain
| Sep 24 | poster: StrAcTable - The Structure Activity Table |
| Sep 24 | poster: Explainability in AI-Driven Early-Phase Drug Discovery with Network Balance Scaling |
2024, Jun 24 - Jun 28
Strasbourg Summer School in Cheminformatics, Strasbourg, France
Strasbourg Summer School in Cheminformatics, Strasbourg, France
Participants: Tobias Harren, Matthias Rarey
2024, May 28 - May 30
Norwegian Bioinformatics Day 2024, Bergen/Norway
Norwegian Bioinformatics Day 2024, Bergen/Norway
| May 29 | talk: Navigating Protein Interactions – From Binding Sites to Protein-Ligand and Protein-Protein Interfaces |
Participants: Matthias Rarey
2023
2023, Dec 27 - Dec 30
37th Chaos Communication Congress, Hamburg, Germany
37th Chaos Communication Congress, Hamburg, Germany
2023, Oct 09 - Oct 10
Digital Total, Hamburg, Germany
Digital Total, Hamburg, Germany
| Oct 09 | poster: Exploring Ultra-Large Chemical Spaces With Genetic Algorithms |
Participants: Christian Meyenburg, Matthias Rarey
2023, Sep 20 - Sep 22
12th RDKit UGM 2023, Mainz
12th RDKit UGM 2023, Mainz
| Sep 20 | talk: SmartChemist - Communication about chemical structures made easy |
Participants: Torben Gutermuth, Christian Meyenburg
2023, Sep 10 - Sep 15
EUROPIN Summer School on Drug Design, Wien/Österreich
EUROPIN Summer School on Drug Design, Wien/Österreich
Participants: Matthias Rarey
2023, Aug 21 - Aug 25
CIC Summer School on Cheminformatics, Halle
CIC Summer School on Cheminformatics, Halle
2023, Jul 16 - Jul 21
Gordon Research Conference CADD, West Dover, VT, United States
Gordon Research Conference CADD, West Dover, VT, United States
| Jul 17 | poster: An automated docking benchmark using homogeneous experimental conditions and unique structurally resolved pockets |
| Jul 17 | poster: LifeSoaks: A Tool for Analysing Solvent Channels in Protein Crystals |
2023, Jun 19 - Jun 21
Ninth Joint Sheffield Conference on Chemoinformatics, Sheffield/UK
Ninth Joint Sheffield Conference on Chemoinformatics, Sheffield/UK
2023, Apr 03 - Apr 05
Frontiers in Medicinal Chemistry , Wien/Austria
Frontiers in Medicinal Chemistry , Wien/Austria
| Apr 03 | poster: On-The-Fly Small Molecule Docking with JAMDA on ProteinsPlus |
Participants: Christiane Ehrt
2022
2022, Sep 26 - Sep 30
23rd EuroQSAR, Heidelberg, Germany
23rd EuroQSAR, Heidelberg, Germany
| Sep 27 | talk: Cheminformatics for Next Generation Make-on-Demand Compound Catalogs |
Participants: Matthias Rarey
2022, Aug 30 - Aug 31
1st Nordic Conference on Computational Chemistry 2022, Gothenburg/Sweden
1st Nordic Conference on Computational Chemistry 2022, Gothenburg/Sweden
Participants: Konrad Diedrich, Christiane Ehrt
2022, Jun 29 - Jul 01
IBMI Kick-Off Symposium, Tübingen, Germany
IBMI Kick-Off Symposium, Tübingen, Germany
| Jul 01 | talk: Good algorithms might help: Practical examples from early drug discovery |
Participants: Matthias Rarey
2022, Jun 27 - Jul 01
Strasbourg Summer School in Chemoinformatics - 2022, Strasbourg, France
Strasbourg Summer School in Chemoinformatics - 2022, Strasbourg, France
| Jun 28 | talk: Chemoinformatics operating in Chemical Space |
Participants: Matthias Rarey
2022, Jun 12 - Jun 16
12th International Conference on Chemical Structures, Noordwijkerhout, The Netherlands
12th International Conference on Chemical Structures, Noordwijkerhout, The Netherlands
| Jun 13 | talk: GeoMine: On-The-Fly Geometric Pattern Mining in Binding Sites |
| Jun 13 | talk: Improving Torsion Library Patterns with SMARTScompare |
| Jun 13 | poster: Structural Investigations of Protein Kinases with GeoMine |
2022, May 12
HIPS Symposium 2022, virtual meeting
HIPS Symposium 2022, virtual meeting
| May 12 | talk: Computational Exploration of Chemical Space |
Participants: Matthias Rarey
2022, May 08 - May 11
17th German Conference on Cheminformatics and EuroSAMPL Satellite Workshop, Garmisch-Partenkirchen, Germany
17th German Conference on Cheminformatics and EuroSAMPL Satellite Workshop, Garmisch-Partenkirchen, Germany
| May 09 | poster: Towards the fully automated cross-linking of PDB and ChEMBL |
| May 09 | talk: LifeSoaks: Predicting solvent channels in protein crystals for soaking experiments |
| May 09 | talk: Synthesis-Aware Generation of Structural Analogs |
2022, May 05 - May 06
Leibniz Wirkstofftage 2022, Hamburg, Germany
Leibniz Wirkstofftage 2022, Hamburg, Germany
| May 06 | talk: Decoupling Organic Synthesis from Early-Stage Drug Discovery: Cheminformatics for Ultralarge Make-on-Demand Compound Catalogs |
Participants: Matthias Rarey
2022, Apr 26 - Apr 28
CDCS Symposium 2022, Hamburg, Germany
CDCS Symposium 2022, Hamburg, Germany
| Apr 26 | poster: Phase Retrieval from Crystals with Rotational Displacement |
| Apr 26 | poster: On-The-Fly Structure-Based Design on the Web |
| Apr 26 | talk: Combinatorial algorithms operating in chemical space |
| Apr 26 | poster: MicroMiner: Mining Mutations & more from PDB/AlphaFoldDB using Residue 3D Micro-Environments |
| Apr 26 | poster: Metadata-based analysis of image quality for single particle cryoEM |
2022, Mar 20 - Mar 24
ACS Spring 2022, virtual Meeting
ACS Spring 2022, virtual Meeting
| Mar 20 | talk: Computational approaches for the analysis of ultra-large make-on-demand compound catalogs |
Participants: Louis Bellmann
2021
2021, Sep 20 - Sep 23
ECCE/ECAB 2021, virtual event
ECCE/ECAB 2021, virtual event
| Sep 23 | talk: Computational Analysis of Protein Structures from Deep-Sea Organisms |
Participants: Jochen Sieg
2021, Aug 22 - Aug 26
ACS Meeting, Atlanta/USA and virtual
ACS Meeting, Atlanta/USA and virtual
| Aug 25 | talk: SpaceMACS: The Quest for Searching Maximum Common Substructures in Chemical Space |
Participants: Robert Schmidt
2021, Jul 25 - Jul 30
ISMB/ECCB 2021
ISMB/ECCB 2021
| Jul 26 | talk: Data-Driven Analysis of Single Point Mutations through Rapid Scan of 3D Micro-Environments |
Participants: Jochen Sieg
2021, Jan 21
SpaceLight: Fingerprint Searches to Explore Ultra-Large Spaces
SpaceLight: Fingerprint Searches to Explore Ultra-Large Spaces
Participants: Louis Bellmann
2020
2020, Dec 15
BioSolveIT Webinar
BioSolveIT Webinar
| Dec 15 | talk: Superfast Next Generation Fragment Growing in Pockets |
Participants: Patrick Penner
2020, Dec 01 - Dec 03
NIH Virtual Workshop on Ultra-Large Chemistry Databases, Dec 1-3, 2020
NIH Virtual Workshop on Ultra-Large Chemistry Databases, Dec 1-3, 2020
| Dec 02 | talk: Combinatorial Approaches for SearchingSynthetically Accessible Chemical Space |
Participants: Matthias Rarey
2020, Nov 19
CSSB Seminar Series - Matthias Rarey
CSSB Seminar Series - Matthias Rarey
| Nov 19 | talk: Next Generation Computational Tools For Structure- and Ligand-Based Molecular Design |
Participants: Matthias Rarey
2020, Nov 02 - Nov 04
German Conference on Cheminformatics (GCC) 2020
German Conference on Cheminformatics (GCC) 2020
| Nov 02 | talk: FGVD: Public Structure Data for Fragment Growing Validation |
| Nov 02 | talk: SpaceLight: Topological Similarity Searching in Large Combinatorial Fragment Spaces |
2020, Sep 14 - Sep 17
German Conference on Bioinformatics (GCB) 2020
German Conference on Bioinformatics (GCB) 2020
Participants: Matthias Rarey, Katrin Schöning-Stierand
2020, Jul 13 - Jul 16
28th Conference on Intelligent Systems for Molecular Biology (ISMB)
28th Conference on Intelligent Systems for Molecular Biology (ISMB)
| Jul 14 | talk: GeoMine: A Web-Based Tool for Chemical Three-Dimensional Searching of the PDB |
| Jul 14 | poster: GeoMine: A Web-Based Tool for Chemical Three-Dimensional Searching of the PDB |
Participants: Joel Graef, Katrin Schöning-Stierand
2020, Jun 18
BioSolveIT Webinar
BioSolveIT Webinar
Participants: Matthias Rarey
2020, Jun 08 - Jun 10
ELIXIR All Hands meeting
ELIXIR All Hands meeting
| Jun 08 | talk: Modern Algorithms for Structure Based Design Studies on the Web |
Participants: Katrin Schöning-Stierand
2019
2019, Nov 03 - Nov 05
German Conference on Cheminformatics 2019, Mainz, Germany
German Conference on Cheminformatics 2019, Mainz, Germany
| Nov 04 | talk: JAMDA – Molecular Docking Revisited |
| Nov 04 | poster: Pharmacophore-based Searching in Chemical Fragment Spaces using a Genetic Algorithm |
| Nov 04 | poster: Pharmacophore-based Searching in Chemical Fragment Spaces using a Genetic Algorithm |
2019, Jul 22 - Jul 26
3rd International Summer School on Deep Learning, Warsaw/Poland
3rd International Summer School on Deep Learning, Warsaw/Poland
Participants: Jochen Sieg
2019, Jul 14 - Jul 19
Gordon Research Conference 2019, West Dover/VT, USA
Gordon Research Conference 2019, West Dover/VT, USA
| Jul 15 | poster: Predicting Sites of Metabolism for both Phase I and Phase II Metabolism Using Machine Learning Models |
| Jul 15 | poster: Next Generation Methods for Structure-Based Fragment Growing |
| Jul 15 | poster: Interactive Machine Learning Assisted Visual Analysis of HTS Data |
2019, Jul 13 - Jul 14
Gordon Research Seminar 2019, Mount Snow, West Dover/VT, USA
Gordon Research Seminar 2019, Mount Snow, West Dover/VT, USA
| Jul 14 | talk: Predicting Sites of Metabolism for both Phase I and Phase II Metabolism Using Machine Learning Models |
| Jul 14 | talk: Next Generation Methods for Structure-Based Fragment Growing |
| Jul 14 | poster: Next Generation Methods for Structure-Based Fragment Growing |
| Jul 13 | poster: Interactive Machine Learning Assisted Visual Analysis of HTS Data |
2019, Jul 08 - Jul 09
Machine Learning and AI in (Bio)chemical engineering, Cambridge/UK
Machine Learning and AI in (Bio)chemical engineering, Cambridge/UK
| Jul 09 | talk: Challenges in Protein-Structure-Driven Machine Learning and Applications in Biotechnology |
Participants: Jochen Sieg
2019, Jun 17 - Jun 19
8th Sheffield Conference on Cheminformatics, Sheffield/GB
8th Sheffield Conference on Cheminformatics, Sheffield/GB
| Jun 18 | talk: Connected subgraph fingerprint: from theory to applications |
| Jun 17 | poster: Exploring Fragment Spaces with Genetic Algorithms |
| Jun 17 | poster: REMUS - Alignment-Driven Virtual Screening with Adaptive Scoring |
2019, Jun 11 - Jun 12
20th Annual Drug Discovery Summit , Berlin
20th Annual Drug Discovery Summit , Berlin
| Jun 11 | talk: Data-Driven Structure-Based Drug Discovery |
Participants: Matthias Rarey
2019, Mar 31 - Apr 04
ACS Spring 2019 National Meeting & Exposition, Orlando/Florida, USA
ACS Spring 2019 National Meeting & Exposition, Orlando/Florida, USA
| Apr 01 | talk: ProteinsPlus and SMARTSviewer: Two web applications for the modeling and cheminformatics community |
| Apr 03 | talk: Machine learning in the context of bioactivity |
Participants: Matthias Rarey
2019, Mar 18 - Mar 22
KNIME Spring Summit 2019, Berlin
KNIME Spring Summit 2019, Berlin
| Mar 21 | talk: ProteinsPlus via KNIME: Supporting Structure-Based Design Studies |
Participants: Eva Nittinger
2018
2018, Nov 11 - Nov 13
German Conference on Chemoinformatics 2018, Mainz/Germany
German Conference on Chemoinformatics 2018, Mainz/Germany
| Nov 12 | talk: Interactive Visual Analysis of HTS Screening Data – A Machine-Learning Assisted Approach |
| Nov 12 | poster: Reconstruction of Molecules from Fingerprints |
| Nov 13 | talk: SMARTS Analytics |
| Nov 12 | poster: Automatic generation of high quality 3D Matched Molecular Pairs |
Participants: Wolf-Guido Bolick, Emanuel Ehmki, Rainer Faehrrolfes, Matthias Rarey, Robert Schmidt, Jochen Sieg
2018, Oct 02 - Oct 05
DPhG-Jahrestagung 2018, Hamburg
DPhG-Jahrestagung 2018, Hamburg
Participants: Johannes Kirchmair, Matthias Rarey
2018, Sep 25 - Sep 28
German Conference on Bioinformatics 2018, Vienna/Austria
German Conference on Bioinformatics 2018, Vienna/Austria
Participants: Matthias Rarey
2018, Sep 16 - Sep 20
EuroQSAR 2018, Thessaloniki/Greece
EuroQSAR 2018, Thessaloniki/Greece
| Sep 17 | poster: Using Active Machine Learning for the Visual Analysis of Screening Data |
| Sep 18 | talk: JAMDA - JUST A MOLECULAR DOCKING ALGORITHM |
| Sep 17 | talk: Automatic SMARTS Hierarchy Analysis for the Updated Torsion Library and Its Use in Scoring Torsion Bonds |
Participants: Ya Chen, Rainer Faehrrolfes, Ningning Fan, Florian Flachsenberg, Johannes Kirchmair, Christina Kops, Agnes Meyder
2018, Sep 03 - Sep 07
de.NBI Summer School 2018 Riding the Data Life Cycle!, Braunschweig
de.NBI Summer School 2018 Riding the Data Life Cycle!, Braunschweig
Participants: Eva Nittinger
2018, Aug 27 - Aug 31
CIC Summer School on Cheminformatics, Halle-Wittenberg
CIC Summer School on Cheminformatics, Halle-Wittenberg
Participants: Eva Nittinger, Matthias Rarey
2018, Aug 19 - Aug 23
ACS Fall Meeting 2018, Boston/MA, USA
ACS Fall Meeting 2018, Boston/MA, USA
| Aug 22 | talk: Automatic generation of high quality 3D Matched Molecular Pairs |
| Aug 21 | poster: Comparison ofMolecular Patterns on the Example of SMARTS |
Participants: Emanuel Ehmki, Johannes Kirchmair
2018, Jun 25 - Jun 29
Strasbourg Summer School on Cheminformatics 2018, Strasbourg
Strasbourg Summer School on Cheminformatics 2018, Strasbourg
2018, May 27 - May 31
11th International Conference on Chemical Structures, Noordwijkerhout The Netherlands
11th International Conference on Chemical Structures, Noordwijkerhout The Netherlands
Participants: Ya Chen, Johannes Kirchmair, Christina Kops, Matthias Rarey, Robert Schmidt, Jochen Sieg, Kai Sommer, Conrad Stork
2018, Mar 18 - Mar 22
ACS Spring Meeting 2018, New Orleans,LA (USA)
ACS Spring Meeting 2018, New Orleans,LA (USA)
| Mar 20 | talk: All Problems Solved? On the Quest for Algorithms in Cheminformatics |
| Mar 21 | talk: Web-based Computing at the Interface of Crystallography and Structure-Based Design |
Participants: Matthias Rarey
2018, Feb 19 - Feb 20
1st Workshop on Biomedical Information Management, Hamburg
1st Workshop on Biomedical Information Management, Hamburg
| Feb 19 | talk: Managing Large Protein Structure Collections |
Participants: Matthias Rarey
2018, Jan 12
11th North German Biophysics Meeting, Borstel
11th North German Biophysics Meeting, Borstel
| Jan 12 | talk: Some Computational Aspects of Structure-Driven Life Science Research |
Participants: Matthias Rarey
2017
2017, Dec 14
BioSolveIT Webinars
BioSolveIT Webinars
| Dec 14 | talk: Getting the Most out of Protein Structures: Structure-based Molecular Design in the Big Data Era |
Participants: Matthias Rarey
2017, Dec 06
CFEL-DESY Theory Seminar, DESY
CFEL-DESY Theory Seminar, DESY
| Dec 06 | talk: Computational Methods to Deal with Large Protein Structure Collections |
Participants: Matthias Rarey
2017, Nov 16 - Nov 17
GTCbio's 12th Drug Design & Medicinal Chemistry conference, Berlin
GTCbio's 12th Drug Design & Medicinal Chemistry conference, Berlin
| Nov 16 | talk: Getting the Most out of Protein Structures: Structure-based Molecular Design in the Big Data Era |
Participants: Matthias Rarey
2017, Nov 05 - Nov 07
GCC 2017 - 13th German Conference on Chemoinformatics, Mainz
GCC 2017 - 13th German Conference on Chemoinformatics, Mainz
| Nov 06 | poster: Comparison of Molecular Patterns on the Example of SMARTS |
| Nov 06 | poster: Comparison of Molecular Patterns on the Example of SMARTS |
| Nov 06 | poster: StructureChecker: An all-in-one tool for high quality 3D structure data set assemblage |
2017, Sep 20 - Sep 22
RDKit UGM, Berlin
RDKit UGM, Berlin
| Sep 21 | poster: NAOMI ChemBio Suite & Proteins Plus Webserver - An academic software collection for cheminformatics and structure based design |
Participants: Emanuel Ehmki
2017, Sep 17 - Sep 22
Vienna Summer School on Drug Design 2017, Vienna, Austria
Vienna Summer School on Drug Design 2017, Vienna, Austria
| Sep 20 | talk: Computational Prediction of Drug Metabolism |
Participants: Ya Chen, Nils-Ole Friedrich, Johannes Kirchmair, Christina Kops, Matthias Rarey, Robert Schmidt, Conrad Stork
2017, Jul 16 - Jul 21
Gordon Research Conference 2017, Mount Snow West Dover, VT (USA)
Gordon Research Conference 2017, Mount Snow West Dover, VT (USA)
| Jul 17 | poster: Extending Rescoring Validation with the Electron Density Score of Individual Atoms (EDIA) |
2017, Jul 15 - Jul 16
Gordon Research Seminar 2017, Mount Snow, West Dover, VT
Gordon Research Seminar 2017, Mount Snow, West Dover, VT
| Jul 15 | talk: Fragment Growing Linked with User Constraints Through Intuitive Usage |
| Jul 15 | poster: Extending Rescoring Validation with the Electron Density Score of Individual Atoms (EDIA) |
| Jul 15 | poster: Extending Rescoring Validation with the Electron Density Score of Individual Atoms (EDIA) |
| Jul 15 | poster: Extending Rescoring Validation with the Electron Density Score of Individual Atoms (EDIA) |
2017, Jun 19
Seminar MPC, Medizinisches Proteom-Center, Ruhr-Universität Bochum
Seminar MPC, Medizinisches Proteom-Center, Ruhr-Universität Bochum
| Jun 19 | talk: Dealing with Protein Structures: From Quality Assessment to Geometric Searching |
Participants: Matthias Rarey
2017, Apr 02 - Apr 06
253rd ACS NATIONAL MEETING & EXPOSITION, San Francisco, USA
253rd ACS NATIONAL MEETING & EXPOSITION, San Francisco, USA
| Apr 03 | talk: Semi-Interactive creation of 2D protein-ligand pose diagrams with PoseView-2 |
| Apr 05 | talk: Dealing with x-ray data in structure-based design: Estimating and visualizing electron density support |
| Apr 03 | talk: Geometric searching in large collections of protein-ligand interfaces |
| Apr 02 | poster: Water, water, everywhere...: Modeling water molecules in protein-ligand complexes |
| Apr 02 | talk: Conserved H2OP in protein-ligand complexes: An evaluaton of water prediction tools |
| Apr 02 | talk: Hydrogen bond interaction geometries in protein-ligand complexes: From large-scale statistics to single cases |
Participants: Eva Nittinger, Matthias Rarey
2017, Feb 12 - Feb 15
Frontiers in Medicinal Chemistry, Bern, Switzerland
Frontiers in Medicinal Chemistry, Bern, Switzerland
| Feb 14 | talk: Next Generation Tools for Structure-based Drug Design |
| Jan 01 | talk: In Silico Prediction of the ADMET Properties of Small Molecules |
Participants: Matthias Rarey
2016
2016, Nov 21
HITS Heidelberg Kolloquium, HITS, Heidelberg
HITS Heidelberg Kolloquium, HITS, Heidelberg
| Nov 21 | talk: Novel Tools for Browsing Large Protein Structure Collections |
Participants: Matthias Rarey
2016, Nov 06 - Nov 08
12th German Conference on Chemoinformatics 2016, Fulda, Germany
12th German Conference on Chemoinformatics 2016, Fulda, Germany
2016, Nov 06 - Nov 08
12th German Conference on Chemoinformatics (2016), Fulda, Germany
12th German Conference on Chemoinformatics (2016), Fulda, Germany
| Nov 07 | talk: Hydrogen Bond Interaction Geometries in Proteins: A Large-Scale Statistical Study |
| Nov 08 | talk: Method for the automated compilation of datasets of accurate protein-bound ligand structures |
2016, Oct 26
5th RDKit User Group Meeting, Basel, Switzerland
5th RDKit User Group Meeting, Basel, Switzerland
| Oct 26 | talk: Chemically meaningful ring perception: An open-source implementation of the Unique Ring Families approach |
Participants: Florian Flachsenberg
2016, Sep 18
Pharmazeutisches Kolloquium, FB Pharmazie, Universität Marburg, Marburg
Pharmazeutisches Kolloquium, FB Pharmazie, Universität Marburg, Marburg
| Sep 22 | talk: Modern Tools for Drug Discovery: From Molecular Pattern Recognition to Active Site Analysis |
Participants: Matthias Rarey
2016, Sep 12 - Sep 15
German Conference on Bioinformatics 2016, Berlin, Germany
German Conference on Bioinformatics 2016, Berlin, Germany
Participants: Matthias Rarey
2016, Sep 04 - Sep 08
EuroQSAR, Verona
EuroQSAR, Verona
| Sep 05 | poster: On the prediction of xenobiotic metabolism |
Participants: Johannes Kirchmair, Matthias Rarey
2016, Jul 04 - Jul 06
Sheffield Conference on Chemoinformatics 2016, Sheffield/UK
Sheffield Conference on Chemoinformatics 2016, Sheffield/UK
| Jul 05 | talk: EDIA: Estimating Electron Density Support for Individual Atoms in X-ray Structures |
| Jul 04 | poster: An easy-to-use software tool for compound library conversion and isomeric enumeration |
2016, Jun 27 - Jul 01
Strasbourg Summer School 2016, Strasbourg/Frankreich
Strasbourg Summer School 2016, Strasbourg/Frankreich
| Jun 29 | talk: Computational Methods for Knowledge Extraction from Large Protein Structure Collections |
Participants: Rainer Faehrrolfes, Matthias Rarey
2016, Apr 26 - Apr 27
Deutsche Biotechnologietage 2016, Leipzig
Deutsche Biotechnologietage 2016, Leipzig
| Apr 26 | talk: BIOSCORE: Computergestützte Modellierung von Protein-Ligand-Interaktionen - Anwendungen in der weißen und roten Biotechnologie |
Participants: Matthias Rarey
2016, Mar 13 - Mar 17
251st ACS National Meeting, San Diego/USA
251st ACS National Meeting, San Diego/USA
| Mar 13 | talk: Fast Mining of Adaptable Interaction Patterns in Protein-Ligand Interface |
| Mar 14 | talk: Interactive Cheminformatics for Occasional Use in SMEs |
| Mar 13 | poster: Indexing Techniques and Algorithms to efficiently Mine Interaction Patterns in Large Sets of Protein-Ligand-Complexes |
| Mar 13 | talk: Towards a fully automated creation of large protein structure ensembles |
| Mar 17 | talk: Medicinal Chemistry: From Intuitive Rules and Examples to Chemical Patterns |
| Mar 13 | talk: Structure- and Knowledge-Driven Interactive Design |
Participants: Therese Inhester, Matthias Rarey
2015
2015, Nov 27
Young Modelers Forum London, London, UK
Young Modelers Forum London, London, UK
| Nov 27 | talk: Protein-Ligand Interaction Preferences: An Evaluation of Actual vs. Possible Hydrogen Bonds |
Participants: Eva Nittinger
2015, Nov 08 - Nov 10
11th German Conference on Chemoinformatics, Fulda, Germany
11th German Conference on Chemoinformatics, Fulda, Germany
| Jan 01 | poster: SMARTSminer: Interaktively mining discriminative patterns |
| Jan 01 | poster: SMARTSminer: Interaktively mining discriminative patterns |
| Nov 09 | talk: Identification and Preprocessing of Alternative Protein Binding Site Conformations for Modeling Protein Flexibility |
| Nov 09 | poster: A new benchmarking dataset for conformer ensemble generators |
| Nov 09 | poster: SMARTSminer: Interactively mining discriminative patterns |
| Nov 09 | poster: SMARTSminer: Interactively mining discriminative patterns |
| Nov 09 | poster: SMARTSminer: Interactively mining discriminative patterns |
| Nov 09 | poster: SMARTSminer: Interactively mining discriminative patterns |
2015, Nov 08 - Nov 10
11th German Conference on Chemoinformatics 2015, Fulda, Germany
11th German Conference on Chemoinformatics 2015, Fulda, Germany
2015, Oct 06
UK QSAR and ChemoInformatics Group, Airspace Conference Centre, Imperial War Museum, Duxford
UK QSAR and ChemoInformatics Group, Airspace Conference Centre, Imperial War Museum, Duxford
| Oct 06 | talk: Analysis of Protein Structures |
Participants: Matthias Rarey
2015, Sep 27 - Sep 30
German Conference on Bioinformatics 2015, Dortmund, Germany
German Conference on Bioinformatics 2015, Dortmund, Germany
| Sep 30 | talk: Integrating Sequence and Structure Information for Efficient Retrieval and Alignment of Flexible Protein Binding Sites |
| Sep 30 | talk: Development and application of computational methods for lead identification and optimization |
Participants: Johannes Kirchmair, Matthias Rarey
2015, Sep 27 - Sep 30
German Conference on Bioinformatics (GCB) 2015, Dortmund, Germany
German Conference on Bioinformatics (GCB) 2015, Dortmund, Germany
| Sep 30 | talk: Development and application of computational methods for lead identification and optimization |
Participants: Johannes Kirchmair, Matthias Rarey
2015, Aug 16 - Aug 20
250th ACS National Meeting, Boston, USA
250th ACS National Meeting, Boston, USA
| Jan 01 | talk: Library Design in Pharmacophore and Shape Space |
| Jan 01 | talk: Pipelining in Mind: Compound Library Preprocessing in an Interactive Workflow |
Participants: Matthias Rarey
2015, Jul 19 - Jul 24
Gordon Research Conference 2015, Mount Snow Resort, USA
Gordon Research Conference 2015, Mount Snow Resort, USA
| Jul 20 | talk: Openness and Its Relation to Scientific Innovation: From Open Source to Open Methods - From Open Data to Open Validation |
| Jan 01 | poster: Protein and Ligand Interaction Preferences: A Large Scale Study |
| Jan 01 | poster: Automated Collection and Preprocessing of Protein Structure Ensembles |
| Jan 01 | poster: An index-based virtual screening technology and its application for ligand- based screening and compound library design |
2015, Jul 18 - Jul 19
Gordon Research Seminar 2015, Mount Snow, USA
Gordon Research Seminar 2015, Mount Snow, USA
| Jul 18 | talk: Protein and Ligand Interaction Preferences: A Large Scale Study |
Participants: Eva Nittinger
2015, Jun 08 - Jun 09
16th Drug Discovery Summit 2015, Berlin, Germany
16th Drug Discovery Summit 2015, Berlin, Germany
| Jun 09 | talk: Molecular Design: Examples for an Interactive Approach |
Participants: Matthias Rarey
2015, May 17 - May 22
10th European Workshop in Drug Design, Siena, Italy
10th European Workshop in Drug Design, Siena, Italy
Participants: Florian Flachsenberg
2015, May 05 - May 06
9th Drug Design & Medicinal Chemistry Conference, Berlin, Germany
9th Drug Design & Medicinal Chemistry Conference, Berlin, Germany
| May 06 | talk: Interactive Design Tools: From Library Composition to Lead Optimization |
Participants: Matthias Rarey
2015, Apr 28
BIOKATALYSE2021, Hamburg, Germany
BIOKATALYSE2021, Hamburg, Germany
| Apr 28 | talk: P47 – BioScore: Neue Methoden zur energetischen Bewertung von Protein-Protein- und Protein-Ligand-Interaktionen für bioindustrielle Anwendungen |
2015, Apr 27 - Apr 28
Leibniz Wirkstofftage, Hamburg, Germany
Leibniz Wirkstofftage, Hamburg, Germany
| Jan 01 | talk: Keynote lecture: Can computers boost academic drug discovery? |
2015, Apr 09 - Apr 11
1st CSSB International Symposium, Hamburg, Germany
1st CSSB International Symposium, Hamburg, Germany
| Apr 10 | talk: Computational Approaches to Active Site Analysis |
| Apr 10 | poster: Target Identification by Inverse Virtual Screening |
| Apr 10 | poster: Searching for Interaction Patterns in ProteinLigand Interfaces |
| Jan 01 | poster: Molecular dynamics simulations reveal a new drug resistance mechanism observed for the viral capsid protein 1 of coxsackievirus B3 |
2015, Apr 09 - Apr 11
1st CSSB International Symposium, Hamburg, Germany
1st CSSB International Symposium, Hamburg, Germany
| Jan 01 | poster: Molecular dynamics simulations reveal a new drug resistance mechanism observed for the viral capsid protein 1 of coxsackievirus B3 |
2015, Mar 09 - Mar 11
29th Molecular Modelling Workshop 2015, Erlangen, Germany
29th Molecular Modelling Workshop 2015, Erlangen, Germany
| Mar 10 | talk: EDIA – A New Estimate of Electron Density of Individual Atoms for Validating Water Molecules |
Participants: Eva Nittinger
2014
2014, Sep 28 - Oct 01
German Conference on Bioinformatics, Bielefeld, Germany
German Conference on Bioinformatics, Bielefeld, Germany
Participants: Matthias Rarey
2014, Sep 21 - Sep 24
Fragment-based Lead Discovery Conference 2014, Basel, Switzerland
Fragment-based Lead Discovery Conference 2014, Basel, Switzerland
| Sep 22 | talk: Exploring local chemical space: From fragments to molecules with a defined physicochemical profile |
Participants: Florian Lauck
2014, Aug 31 - Sep 04
EuroQSAR 2014, St. Petersburg, Russia
EuroQSAR 2014, St. Petersburg, Russia
| Sep 01 | poster: Design your Chemical Universe: Mining Fragment Spaces for Novel Molecules |
Participants: Florian Lauck
2014, Aug 10 - Aug 14
248th ACS National Meeting & Exposition, San Francisco, California, USA
248th ACS National Meeting & Exposition, San Francisco, California, USA
| Aug 10 | talk: Water in Proteins - A Statistical Evaluation Based on Electron Density |
Participants: Matthias Rarey
2014, Jun 23 - Jun 27
Strasbourg Summer School, Strasbourg/France
Strasbourg Summer School, Strasbourg/France
| Jun 25 | talk: Protein Structures: Closing the Gap from PDB to Modeling Input |
Participants: Matthias Rarey, Kai Sommer
2014, Jun 01 - Jun 05
ICCS/GCC, Noordwijkerhout/Netherlands
ICCS/GCC, Noordwijkerhout/Netherlands
| Jun 02 | poster: MONA – Intuitive, visual navigation through molecule collections |
| Jun 03 | talk: The Motility of Water Molecules – A Statistical Evaluation of Water Molecules Based on Electron Density |
| Jun 02 | poster: Discriminative Chemical Patterns: Automatic and Interactive Design |
2014, Apr 02 - May 31
Chemie für Alle, Fachbereich Chemie, Hörsaal B
Chemie für Alle, Fachbereich Chemie, Hörsaal B
| Apr 30 | talk: Computergestütztes Modelling: Molekülkomplexe - Nicht Live, aber in Farbe |
Participants: Matthias Rarey
2014, Mar 24 - Mar 27
International Workshop: New Approaches in Drug Design & Discovery, Rauischholzhausen
International Workshop: New Approaches in Drug Design & Discovery, Rauischholzhausen
| Mar 24 | poster: A generic physics-based concept to estimate intermolecular interactions |
Participants: Nadine Schneider
2014, Mar 16 - Mar 20
247th ACS National Meeting & Exposition, Dallas, Texas, USA
247th ACS National Meeting & Exposition, Dallas, Texas, USA
| Mar 16 | poster: PoseView: Visualization of protein-ligand interactions in two dimensions |
| Mar 16 | talk: SMARTSeditor: A graphical approach to the creation of chemical patterns |
| Mar 16 | talk: Prediction of Tautomers and Protonation States in Protein-Ligand Binding Sites |
| Mar 16 | talk: Accessing Open PHACTS: Interactive exploration of compounds and targets from the semantic web |
| Mar 18 | talk: Modeling with experimental data at your fingertips |
| Mar 16 | talk: Using a water interaction model for developing protein-ligand scoring functions |
| Mar 16 | poster: Simplifying the navigation through pharmacological data in the world-wide web |
Participants: Matthias Rarey, Katrin Schöning-Stierand
2014, Mar 10 - Mar 11
Frühjahrstagung der Biotechnologen 2014, Frankfurt
Frühjahrstagung der Biotechnologen 2014, Frankfurt
| Mar 11 | talk: Von Proteinstrukturen zu bioaktiven Verbindungen: Aktuelle Themen und Herausforderungen im computergestützten Modelling |
Participants: Matthias Rarey
2013
2013, Nov 10 - Nov 12
German Conference on Chemoinformatics, Fulda
German Conference on Chemoinformatics, Fulda
| Nov 11 | poster: Accessing Open PHACTS: Interactive exploration of compounds and targets from the semantic web (P54) |
| Nov 10 | talk: Facing the Challenges of Computational Target Prediction |
| Nov 11 | poster: Elucidating Protein-Protein Interactions Using the HYDE Scoring Function |
2013, Sep 15 - Sep 20
Vienna Summer School 2013, Wien, Österreich
Vienna Summer School 2013, Wien, Österreich
| Sep 18 | talk: What you ever wanted to know about Cheminformatics |
| Jan 01 | poster: Protein-Protein Interactions: Interface Hotspots and Classification |
Participants: Eva Nittinger, Matthias Rarey
2013, Sep 10 - Sep 13
German Conference on Bioinformatics 2013, Göttingen
German Conference on Bioinformatics 2013, Göttingen
| Sep 12 | talk: Exploiting structural information for target assessment |
Participants: Matthias Rarey, Andrea Volkamer
2013, Sep 03 - Sep 05
2nd International Conference and Exhibition Drug Design 2013, Oxford, UK
2nd International Conference and Exhibition Drug Design 2013, Oxford, UK
| Sep 04 | talk: TorLib: an expert collection of torsion angle preferences - analysis and generation of conformations relevant to the drug design process |
Participants: Christin Schärfer
2013, Jul 22 - Jul 24
Sheffield Conference on Chemoinformatics, Sheffield, UK
Sheffield Conference on Chemoinformatics, Sheffield, UK
| Jul 22 | poster: Chemical Patterns: A Visual Approach to Interpretation and Design |
| Jul 22 | poster: CONFECT: Generating conformations from an expert collection of torsion patterns |
| Jul 22 | poster: Dealing with Combinatorial Chemical Space: Towards a Universal Framework |
| Jul 24 | talk: Prediction of Tautomers and Protonation States in Protein- Ligand Binding Sites |
2013, Jul 21 - Jul 26
Gordon Research Conference, Mount Snow, West Dover (VT), USA
Gordon Research Conference, Mount Snow, West Dover (VT), USA
| Jul 23 | poster: Challenges in the Evaluation of Inverse Virtual Screening |
| Jul 23 | poster: Sensitivity vs. robustness: The discrepancy in developing protein-‐ligand scoring functions |
| Jul 23 | poster: Challenges in Automatic Structure-Based Protein Druggability and Function Prediction |
2013, Jun 24 - Jul 05
Summer School "Programming Heterogeneous Parallel Architectures", Cadarache, Frankreich
Summer School "Programming Heterogeneous Parallel Architectures", Cadarache, Frankreich
Participants: Agnes Meyder
2013, Jun 10 - Jun 11
BIOKATALYSE2021-Clusterkonferenz, Hamburg
BIOKATALYSE2021-Clusterkonferenz, Hamburg
| Jun 10 | talk: Bioinformatik - Alltäglich und für Jeden |
| Jun 10 | poster: P16/P47: Supporting Biocatalysis research with structural bioinformatics |
| Jun 10 | poster: P16/P47: Supporting Biocatalysis research with structural bioinformatics |
2013, May 19 - May 25
9th European Workshop in Drug Design, Siena, Italien
9th European Workshop in Drug Design, Siena, Italien
| May 24 | poster: Large Scale Generation of Small Molecule 3D Coordinates from Topology |
Participants: Therese Inhester, Thomas Otto
2013, Apr 22 - Apr 23
4th Open PHACTS Community Workshop, London, GB
4th Open PHACTS Community Workshop, London, GB
| Apr 22 | talk: ChemBioNavigator - Chemically-Aware Visualizations of Chemical & Biological Spaces |
Participants: Tim Harder
2013, Apr 08 - Apr 11
CCG UG & Conference 2013, Amsterdam
CCG UG & Conference 2013, Amsterdam
| Apr 09 | talk: Scoring Molecular Complexes: From Virtual Screening to Interactive Molecular Design |
Participants: Matthias Rarey
2013, Apr 02 - Jun 18
Was wie wofür studieren?, Hamburg
Was wie wofür studieren?, Hamburg
| Jun 04 | talk: An der Schnittstelle: Informatik trifft Naturwissenschaften |
Participants: Matthias Rarey
2013, Mar 24 - Mar 28
MNU Bundeskongress Hamburg, Hamburg
MNU Bundeskongress Hamburg, Hamburg
| Mar 27 | talk: Chemieinformatik in der Praxis oder "Wie googelt man eigentlich ein Molekül?" |
Participants: Matthias Rarey
2013, Mar 14 - Mar 15
Tagung des ZKI Arbeitskreis "Supercomputing", Paderborn
Tagung des ZKI Arbeitskreis "Supercomputing", Paderborn
| Jan 01 | talk: Force field-based minimizations in the blink of an eye |
Participants: Lennart Heinzerling
2012
2012, Nov 16
Geburtstagskolloquium von Thomas Lengauer
Geburtstagskolloquium von Thomas Lengauer
| Jan 01 | talk: Cheminformatics -- Computer Science for the Chemical Bench |
| Jan 01 | talk: kein Thema |
Participants: Matthias Rarey
2012, Nov 11 - Nov 14
8th German Conference on Chemoinformatics, Goslar
8th German Conference on Chemoinformatics, Goslar
| Jan 01 | poster: TorsionAnalyzer: Exploring conformational space |
| Jan 01 | poster: Force-field-based minimizations of protein-ligand complexes in the blink of an eye |
| Jan 01 | talk: Let´s talk about Rings |
2012, Sep 25 - Sep 29
Strasbourg Summer School on Chemoinformatics 2012, Strasbourg
Strasbourg Summer School on Chemoinformatics 2012, Strasbourg
Participants: Mathias Behren
2012, Sep 10 - Sep 13
Annual meeting ProcessNet and 30. Annual meeting of Biotechnologists 2012, Karlsruhe
Annual meeting ProcessNet and 30. Annual meeting of Biotechnologists 2012, Karlsruhe
| Jan 01 | talk: Computergestützte Vorhersage von Enzymaktivität in verschiedenen Pufferlösungen |
Participants: Karen Schomburg
2012, Aug 26 - Aug 30
19th EuroQSAR Knowledge Enabled Ligand Design, Vienna, Austria
19th EuroQSAR Knowledge Enabled Ligand Design, Vienna, Austria
| Jan 01 | poster: The Internet as scientific knowledge Base: Navigating the Chem-Bio Space |
| Jan 01 | talk: Consistent Handling of Flexible Interaction Sites for Efficient Structure-Based Virtual Screening |
2012, Aug 19 - Aug 21
244th ACS National Meeting, Philadelphia, PA.
244th ACS National Meeting, Philadelphia, PA.
| Jan 01 | poster: Torsion Fingerprint Deviation: a novel measure to compare small molecule conformations |
| Jan 01 | talk: Torsion Analyzer: Interactive analysis and exploration of the conformational space |
| Jan 01 | talk: Force field-based minimizations in the blink of an eye |
| Jan 01 | talk: Force field-based minimizations in the blink of an eye |
| Jan 01 | talk: Structure-based virtual screening considering multiple hydrogen-bond interaction patterns |
Participants: Angela Henzler, Christin Schärfer
2012, May 12 - May 13
International Workshop, New Approaches in Drug Design and Discovery, Rauischholzhausen
International Workshop, New Approaches in Drug Design and Discovery, Rauischholzhausen
| Jan 01 | talk: Consistent Estimation of Hydrogen Bond and Dehydration Energy using the HYDE Scoring Function |
Participants: Nadine Schneider
2012, Mar 25 - Mar 29
243th ACS National Meeting, San Diego, USA
243th ACS National Meeting, San Diego, USA
| Jan 01 | talk: Discrimination of Permanent and Transistent Heterodimers: A Real Challenge in the Classification of Protein-Protein Interactions |
| Jan 01 | talk: HYDE in Practice: Understanding Protein Ligand Interactions |
| Jan 01 | poster: Simplifying the design and interpretation of chemical patterns: A visual approach |
| Jan 01 | talk: Combining automatic active site analysis and... |
| Jan 01 | talk: Combining Global and Local Measures for Structure-Based Druggability Predictions |
| Jan 01 | talk: How to design chemical patterns easily with an interactive editor |
| Jan 01 | talk: Computational prediction of enzymatic activity in different buffer solutions |
| Jan 01 | poster: Being Different: Industrial Academic... |
| Jan 01 | talk: Tools for an interactive Design of Novel Molecules |
| Jan 01 | talk: Where Screening starts: Effective Preprocessing... |
2012, Feb 10 - Feb 12
10th Swiss Snow Symposium, Lenk, CH
10th Swiss Snow Symposium, Lenk, CH
| Jan 01 | talk: Exhaustive Computer-Aided Active Site Analysis for Structure-Based Protein Function and Druggability Predictions |
Participants: Andrea Volkamer
2011
2011, Dec 05 - Dec 06
7th Status Seminar Chemical Biology, Frankfurt am Main
7th Status Seminar Chemical Biology, Frankfurt am Main
| Jan 01 | poster: Computational prediction of enzyme activity in different buffer solutions |
| Jan 01 | talk: Combining Automatic Active Site Analysis and Docking for Structure-Based Protein Function Prediction |
2011, Nov 07 - Nov 09
German Conference on Bioinformatics 2011, Weihenstephan
German Conference on Bioinformatics 2011, Weihenstephan
| Nov 07 | talk: Discrimination of Permanent and Transient Heterodimers: The Real Challenge in the Classification of Protein-Protein Interactions |
Participants: Eva Nittinger
2011, Nov 06 - Nov 08
7th German Conference on Chemoinformatics, Goslar
7th German Conference on Chemoinformatics, Goslar
| Jan 01 | poster: A Flexible-Hydrogen Interaction Model For Protein-Ligand Docking |
| Jan 01 | poster: Systematic search for pairwise dependencies of torsion angles |
Participants: Angela Henzler, Christin Schärfer
2011, Sep 19 - Sep 22
MipTec 2011, Basel, CH
MipTec 2011, Basel, CH
| Jan 01 | talk: Getting the Most out of Structures: From Visual Scoring Functions to Activity Cliffs |
Participants: Matthias Rarey
2011, Sep 15 - Sep 20
Vienna Summer School 2011, Wien, Österreich
Vienna Summer School 2011, Wien, Österreich
2011, Aug 28 - Sep 01
242nd ACS National Meeting, Denver, USA
242nd ACS National Meeting, Denver, USA
| Jan 01 | talk: Mona: A Solution for handling large Data sets... |
| Jan 01 | talk: Unique cycle families: A set of unique... |
| Jan 01 | talk: Driving Structure-based Virtual Screening towards Interactivity |
| Jan 01 | talk: Pragmatic Approaches to Structure-based Drug Design |
| Jan 01 | talk: Visual Chemical Patterns: SMART(S) to Look at |
Participants: Adrian Kolodzik, Matthias Rarey
2011, Aug 14 - Aug 19
Gordon Research Conference 2011, Tilton,USA
Gordon Research Conference 2011, Tilton,USA
| Jan 01 | poster: HYDE: A consistent Description of HYdration and DEsolvation in Scoring of Protein-Ligand Complexes |
Participants: Nadine Schneider
2011, Jun 05 - Jun 09
9th International Conference on Chemical Structures, Noordwijkerhoud, NL
9th International Conference on Chemical Structures, Noordwijkerhoud, NL
| Jan 01 | poster: Visual Chemical Patterns: From Automated Depiction to Interactive Design |
| Jan 01 | poster: NAOMI- On the almost trivial task of reading molecules from different file formats |
| Jan 01 | talk: Combining Global and Local Measures for Druggability Predictions |
| Jan 01 | talk: On the Exclusion of Unwanted Chemical Patterns From Large Fragment Spaces |
2011, Mar 27 - Mar 31
241st ACS National Meeting, Anaheim, USA
241st ACS National Meeting, Anaheim, USA
| Jan 01 | talk: HYDEing the False Positives |
Participants: Nadine Schneider
2011, Mar 25 - Mar 26
GI-Informatiktage, Bonn
GI-Informatiktage, Bonn
| Jan 01 | poster: Visualization of chemical patterns using the example of SMARTS expressions |
Participants: Karen Schomburg
2010
2010, Nov 07 - Nov 09
6th German Conference on Chemoinformatics, Goslar
6th German Conference on Chemoinformatics, Goslar
| Jan 01 | poster: HYDEing the false posi.ves – Scoring for lead op-miza-on |
| Jan 01 | poster: HYDEing the false positves – Scoring for lead optimization |
| Jan 01 | talk: Chemical Pattern Visualization in 2D –The SMARTSviewer |
2010, Sep 19 - Sep 22
German Conference on Bioinformatics 2010, Braunschweig
German Conference on Bioinformatics 2010, Braunschweig
| Jan 01 | talk: The art of drawing molecular complexes |
Participants: Katrin Schöning-Stierand
2010, Sep 19 - Sep 24
Euro QSAR 2010, Rhodos, GRE
Euro QSAR 2010, Rhodos, GRE
| Jan 01 | poster: Enabling Partial Shape Similarity Searching with Index-Driven Virtual Screening |
| Jan 01 | talk: From Activity Cliffs to Target‐Specific Scoring and Pharmacophoric Hypothesis |
| Jan 01 | poster: Automatically Predicted Sub-pockets Pave the Way for Descriptorbased Druggability Studies |
2010, Aug 29 - Sep 02
Biocat2010, Hamburg
Biocat2010, Hamburg
| Jan 01 | talk: COMPASITES: A Tool for Automated Active-Site Based Structure-Function Analysis. |
Participants: Andrea Volkamer
2010, Aug 29 - Sep 03
Gordon Research Conference 2010, Les Diablerets, Switzerland
Gordon Research Conference 2010, Les Diablerets, Switzerland
| Jan 01 | talk: Structure-based Molecular Design: Pragmatic Approaches to Docking, Scoring and the Analysis of Complexes |
Participants: Matthias Rarey
2010, Aug 21 - Aug 27
240th ACS National Meeting, Boston, USA
240th ACS National Meeting, Boston, USA
| Jan 01 | talk: UsingActivityCliff Information in Structure-BasedDesign Approaches |
| Jan 01 | talk: Automated prediction of tautomeric states... |
Participants: Birte Seebeck, Sascha Urbaczek
2010, Jul 12 - Jul 15
5th Joint Sheffield Conference on Chemoinformatics, Sheffield,UK
5th Joint Sheffield Conference on Chemoinformatics, Sheffield,UK
| Jan 01 | poster: Searching substructures in fragment spaces |
| Jan 01 | poster: Drawing the PDB: A large-scale application study of the 2D drawing tool Pose View |
| Jan 01 | poster: HYDEing the false positves – Scoring for lead optimization |
2010, Jun 23 - Jun 25
CHI - Structure-Based Drug Design, Boston,USA
CHI - Structure-Based Drug Design, Boston,USA
| Jan 01 | poster: Introducing Protein Flexibility To Index-Driven Structure-Based Virtual Screening |
| Jan 01 | poster: Drawing the PDB: A large-scale application study of the 2D drawing tool Pose View |
| Jan 01 | poster: Pockets are made of Sub-pockets: Automated Detection of Ligand Binding Sites for Structure-based Function Analysis and Druggability Studies |
| Jan 01 | talk: Dock-Score-Analyze: Novel Approaches to Structure-based Virtual Screening |
| Jan 01 | talk: Dock-Score-Analyze: Novel Approaches to Structure-based Virtual Screening |
2010, Apr 25 - Apr 28
23rd ICAR, San Francisco, USA
23rd ICAR, San Francisco, USA
| Jan 01 | poster: Rational Drug Design – Screening and Synthesis of Potential Deoxyhypusine Synthase Inhibitors Targeting HIV-1 Replication |
Participants: Adrian Kolodzik
2010, Mar 21 - Mar 25
239th ACS National Meeting, San Francisco, USA
239th ACS National Meeting, San Francisco, USA
| Jan 01 | talk: Qsearch Pharmacophore-based search in fragment... |
| Jan 01 | talk: Future Trends: In silico Lead Disvovery |
| Jan 01 | talk: Computational Methods for 2D Visualization of Molecular Interaction Patterns |
| Jan 01 | talk: Conformational Sampling for Large- Scale Virtual Screening |
Participants: Tobias Lippert, Matthias Rarey
2009
2009, Nov 17 - Nov 18
AIO Symposium , Berlin
AIO Symposium , Berlin
| Jan 01 | poster: Computational methods in drug development |
Participants: Adrian Kolodzik
2009, Nov 07 - Nov 09
5th German Conference on Chemoinformatics, Goslar
5th German Conference on Chemoinformatics, Goslar
| Jan 01 | poster: PoseView- Molecular Interaction Patterns at a Glance |
| Jan 01 | poster: Where are the boundaries? Automated Pocket Detection for Druggability Studies |
Participants: Katrin Schöning-Stierand, Andrea Volkamer
2009, Sep 19 - Sep 23
FBLD Conference, York,UK
FBLD Conference, York,UK
| Jan 01 | talk: From Fragment Spaces to Focused Libraries |
Participants: J. Robert Fischer
2009, Aug 15 - Aug 26
238th ACS National Meeting, Washington, USA
238th ACS National Meeting, Washington, USA
| Jan 01 | talk: PoseView: 2D Visualization of protein-ligand complexes |
| Jan 01 | talk: A fresh Look at 3D Database Searching |
| Jan 01 | talk: Fragement-bades Design: The Experimental Approach |
| Aug 20 | talk: Operating in Chemical Spaces Novel Methods for Lead Identification and Library Design |
Participants: Matthias Rarey, Katrin Schöning-Stierand
2009, Jul 18 - Jul 24
Gordon Research Conference 2009, Tilton,USA
Gordon Research Conference 2009, Tilton,USA
| Jan 01 | poster: Poster: Conformational Sampling for Large-Scale Virtual Screening Databases: Accuracy vs. Ensemble Size |
| Jan 01 | poster: TrixX BMI and the Economy of Time. An Index-Driven Approach to Structure-Based Lead Identification |
Participants: Axel Griewel, Jochen Schlosser
2009, May 25
International Symposium on Voronoi Diagrams in science and engineering 2009, Kopenhagen,DK
International Symposium on Voronoi Diagrams in science and engineering 2009, Kopenhagen,DK
Participants: Tim Harder
2009, Mar 20 - Mar 27
237th ACS National Meeting, Salt Lake City, USA
237th ACS National Meeting, Salt Lake City, USA
| Jan 01 | talk: LoFT: Focuses library design... |
Participants: J. Robert Fischer
2009, Mar 16 - Mar 24
Computional Chemistry Conference, Antigua/ Barbuda
Computional Chemistry Conference, Antigua/ Barbuda
| Jan 01 | talk: Ligand- dependent Modulation of Nuclear Receptors - News from the Xenosensor CAR |
Participants: Björn Windshügel
2009, Feb 28
Dahlem Symposium, Berlin
Dahlem Symposium, Berlin
| Jan 01 | talk: From Screening to Searching: Index-driven Approaches to Structural Lead Optimization |
Participants: Matthias Rarey
2008
2008, Nov 09 - Nov 11
4th German Conference on Chemoinformatics, Goslar
4th German Conference on Chemoinformatics, Goslar
| Jan 01 | poster: Incorporating QSPR in the Enumeration of Fragment Space |
| Jan 01 | poster: Sublinear ligand-based virtual screening using bitmap indices |
| Jan 01 | poster: TrixX BMI and the Economy of Time. An Index-Driven Approach to Structure-Based Lead Identification |
2008, Oct 14 - Oct 16
MipTec 2008, Basel, CH
MipTec 2008, Basel, CH
| Jan 01 | talk: From Fragments to Fragment Spaces: A Systematic View on Chemical Space |
Participants: Matthias Rarey
2008, Oct 07 - Oct 09
European Bioperspectives 2008, Hannover
European Bioperspectives 2008, Hannover
| Jan 01 | talk: Index Driven Structure-Based Virtual Screening |
Participants: Matthias Rarey
2008, Sep 21 - Sep 26
Euro QSAR 2008, Uppsala, SWE
Euro QSAR 2008, Uppsala, SWE
| Jan 01 | poster: Incorporating QSPR in the Enumeration of Focused Fragment Space Libraries |
Participants: Juri Pärn
2008, Aug 17 - Aug 21
236th ACS National Meeting, Philadelphia, USA
236th ACS National Meeting, Philadelphia, USA
| Jan 01 | talk: On modeling, selecting and using ‘drug-like’ chemical matter: Toward optimized fragment collections |
| Jan 01 | talk: From molecules to fragment spaces to focused libraries |
| Aug 21 | talk: DeNovo Design as a tool for medicinal chemists: minimal requirements for a renewed consideration |
Participants: Jörg Degen, Juri Pärn
2008, Jun 01 - Jun 05
8th International Conference on Chemical Structures, Noordwijkerhoud, NL
8th International Conference on Chemical Structures, Noordwijkerhoud, NL
| Jan 01 | talk: Index-driven structure-based virtual screening (Dokument fehlt) |
Participants: Jochen Schlosser
2008, Apr 26 - Apr 30
Darmstädter Modelling Workshop 2008, Erlangen
Darmstädter Modelling Workshop 2008, Erlangen
| Jan 01 | talk: ProToss A fast proton tosser for protein-ligand complexes |
| Jan 01 | talk: 2D Visualizing and Navigation in Fragment-Based Chemistry Spaces |
Participants: Tobias Lippert
2008, Apr 23
Machine Learning in Structural Bioinformatics , Kopenhagen,DK
Machine Learning in Structural Bioinformatics , Kopenhagen,DK
Participants: Tim Harder
2008, Mar 12
Boston Area Group for Informatics and Modeling (BAGIM) 2008, Boston,USA
Boston Area Group for Informatics and Modeling (BAGIM) 2008, Boston,USA
| Jan 01 | talk: To Link or not to Link, That is the Question! Computational Tools for Fragment-Based Lead Discovery and Optimization |
Participants: Matthias Rarey
2007
2007, Nov 26 - Nov 27
4th Status Seminar Chemical Biology, Frankfurt am Main
4th Status Seminar Chemical Biology, Frankfurt am Main
| Jan 01 | poster: Modeling of Metal Interaction Geometries for Structure-based Virtual Screening |
Participants: Birte Seebeck
2007, Nov 11 - Nov 13
3rd German Conference on Chemoinformatics, Goslar
3rd German Conference on Chemoinformatics, Goslar
| Jan 01 | poster: HYDE : Towards an integrated scoring of hydrogen bonding and dehydration |
Participants: Ingo Reulecke
2007, Sep 26 - Sep 28
German Conference on Bioinformatics 2007, Berlin
German Conference on Bioinformatics 2007, Berlin
Participants: Tim Harder
2007, Aug 19 - Aug 23
234th ACS National Meeting, Boston, USA
234th ACS National Meeting, Boston, USA
| Jan 01 | talk: A fast and versatile method for scaffold hopping |
| Jan 01 | talk: TrixX - BMI Screening with Indexing Technology |
Participants: Patrick Maaß, Jochen Schlosser
2007, Jul 21 - Jul 25
15th Annual International Conference on Intelligent Systems for Molecular Biology, Wien, AUT
15th Annual International Conference on Intelligent Systems for Molecular Biology, Wien, AUT
| Jan 01 | talk: Introduction to Chem(o)informatics |
Participants: Matthias Rarey
2007, Jun 18 - Jun 20
4th Sheffield Conference on Chemoinformatics, Sheffield, UK
4th Sheffield Conference on Chemoinformatics, Sheffield, UK
| Jan 01 | talk: HYDE: Towards an integrated description of hydrogen bonding and desolvation |
Participants: Ingo Reulecke
2007, May 15 - May 16
Molecular Modeling Workshop 2007, Erlangen
Molecular Modeling Workshop 2007, Erlangen
| Jan 01 | talk: SwiFT: An index structure for reduced graph descriptors in virtual screening and clustering |
Participants: J. Robert Fischer
2007, May 07 - May 10
MipTec 2007, Basel, CH
MipTec 2007, Basel, CH
| Jan 01 | talk: Think Combinatorial: Fragement-based Approaches to Structure-based Design |
Participants: Matthias Rarey
2007, May 01 - May 04
CBSB Konferenz 2007, Jülich
CBSB Konferenz 2007, Jülich
| Jan 01 | poster: CRoMA Computational Reconstruction of Macromolecular Assemblies |
Participants: Axel Griewel
2007, Mar 26 - Mar 29
New Approaches in Drug Design and Discovery 2007, Marburg
New Approaches in Drug Design and Discovery 2007, Marburg
| Jan 01 | poster: Modeling of a Medal Interaction Geometries for Protein- Ligand Docking |
Participants: Birte Seebeck
2007, Jan 21 - Jan 24
European Conference on Computational Biology 2006, Eilat, Israel
European Conference on Computational Biology 2006, Eilat, Israel
Participants: Tim Harder
2006
2006, Nov 12 - Nov 14
2nd German Conference on Chemoinformatics, Goslar
2nd German Conference on Chemoinformatics, Goslar
| Jan 01 | poster: A fast and versatile method for scaffold hopping based on small molecule crystal structure conformations |
| Jan 01 | talk: About Screening and Searching: Novel Computational Approaches to Structure-Based Design |
2006, Sep 19 - Sep 22
German Conference on Bioinformatics 2006, Tübingen
German Conference on Bioinformatics 2006, Tübingen
| Jan 01 | talk: CRoMA Computational Reconstruction of Macromolecular Assemblies A Geometric Hashing Approach |
Participants: Axel Griewel
2006, Sep 10 - Sep 14
232nd ACS National Meeting, San Francisco, USA
232nd ACS National Meeting, San Francisco, USA
| Jan 01 | talk: 2 D Visualization and Constraint- Driven Enumeration of Chemical Fragment Spaces |
Participants: Juri Pärn
2006, Sep 10 - Sep 17
EURO QSAR 2006, Civitavecchia, IT
EURO QSAR 2006, Civitavecchia, IT
| Jan 01 | poster: HYDE: Towards an integrated description of desolvation, hydrophobic effect and H-bonding |
| Jan 01 | poster: Poseview- Protein-Ligand Interactions at First Sight |
| Jan 01 | talk: Structure-Based Molecular Indexing: Virtual Screening beyond Molecular Docking |
2006, Sep 06 - Sep 08
MPG-Koc-Workshop, Istanbul
MPG-Koc-Workshop, Istanbul
| Jan 01 | talk: FlexNovo - Structure-Based Searching in Large Fragment Spaces |
Participants: Jörg Degen
2006, May 08 - May 09
Heidelberger Innovationsforum 2006, Heidelberg
Heidelberger Innovationsforum 2006, Heidelberg
| May 08 | talk: Neue Methoden für Virtuelles Screening TrixX Indextechnologien |
Participants: Matthias Rarey
2006, Mar 26 - Mar 30
231st ACS National Meeting, Atlanta, USA
231st ACS National Meeting, Atlanta, USA
| Jan 01 | talk: FlexNovo -Structure-Based Searching |
Participants: Jörg Degen
2006, Mar 23 - Apr 01
Keystone Symposia, Whistler, CAN
Keystone Symposia, Whistler, CAN
| Jan 01 | talk: FlexNovo - Structure-Based Searching in Large Fragment Spaces |
Participants: Jörg Degen
2005
2005, Nov 13 - Nov 15
1st German Conference on Chemoinformatics, Goslar
1st German Conference on Chemoinformatics, Goslar
| Jan 01 | talk: Automated Structure Diagram Generation of Molecular Complexes |
Participants: Katrin Schöning-Stierand
2005, Oct 05 - Oct 07
German Conference on Bioinformatics 2005, Hamburg
German Conference on Bioinformatics 2005, Hamburg
| Jan 01 | poster: PoseView- Automated Structure Diagramm Generation of Molecular Complexes |
Participants: Katrin Schöning-Stierand
2005, Jun 05 - Jun 09
7th International Conference on Chemical Structures, Noordwijkerhout,NL
7th International Conference on Chemical Structures, Noordwijkerhout,NL
| Jan 01 | talk: FlexNovo - Structure-Based Searching in Large in chemestry spaces |
| Jan 01 | poster: Novel Tools for Scafford Replacement |
Participants: Jörg Degen, Patrick Maaß
2005, May 03 - May 04
19. Darmstädter Modelling Workshop 2005, Erlangen
19. Darmstädter Modelling Workshop 2005, Erlangen
| Jan 01 | talk: 2D Visualizing and Navigation in Fragment-Based Chemistry Spaces |
Participants: Juri Pärn
2005, Mar 30
FBDD Wiesbaden 2005, Wiesbaden
FBDD Wiesbaden 2005, Wiesbaden
| Jan 01 | talk: Useful Tools and Algorythms for Fragement-Based Drug Discovery |
Participants: Matthias Rarey
2005, Mar 21 - Mar 24
New Approaches in Drug Design and Discovery2005, Rauischholzhausen
New Approaches in Drug Design and Discovery2005, Rauischholzhausen
| Jan 01 | poster: FlexNovo - Structure-Based Searching in Large in chemestry spaces |
| Jan 01 | poster: 2D Visualizing and Navigation in Fragment-Based Chemistry Spaces |
Participants: Jörg Degen, Juri Pärn
2005, Mar 21 - Mar 24
FBDD Rauischholzhausen 2005, Rauischholzhausen
FBDD Rauischholzhausen 2005, Rauischholzhausen
| Jan 01 | talk: Useful Tools and Algorythms for Fragement-Based Drug Discovery |
Participants: Matthias Rarey
2004
2004, Nov 03 - Nov 05
1st Birlinghoven Symposium on "Computational Approaches to Virtual and Experimental Drug Screening" 2004, Sankt Augustin, Germany
1st Birlinghoven Symposium on "Computational Approaches to Virtual and Experimental Drug Screening" 2004, Sankt Augustin, Germany
Participants: Matthias Rarey
2004, Oct 04 - Oct 06
German Conference on Bioinformatics 2004
German Conference on Bioinformatics 2004
Participants: Matthias Rarey
2004, Sep 28
PhD course "Chemoinformatics" 2004, Copenhagen, Denmark
PhD course "Chemoinformatics" 2004, Copenhagen, Denmark
Participants: Matthias Rarey
2004, Jul 02 - Jul 03
Nanobiomedicine International Symposium 2004, Hamburg, Germany
Nanobiomedicine International Symposium 2004, Hamburg, Germany
| Jul 03 | talk: Moving Nanotechnology from Bench to Bedside |
Participants: Matthias Rarey
2004, May 18 - May 19
18.Darmstädter Molecular Modelling Workshop, Erlangen
18.Darmstädter Molecular Modelling Workshop, Erlangen
| Jan 01 | talk: Automated Drawing of Structural Molecular Formulas Under Constraints |
Participants: Patrick Maaß
2004, Apr 21 - Apr 23
3rd Joint Sheffield Conference on Cheminformatics 2004, Sheffield, UK
3rd Joint Sheffield Conference on Cheminformatics 2004, Sheffield, UK
Participants: Matthias Rarey
2004, Mar 28 - Apr 01
228th ACS NAtional Meeting, Anaheim,USA
228th ACS NAtional Meeting, Anaheim,USA
| Jan 01 | talk: FlexX-Scan: A fast structure-based screening tool |
Participants: Ingo Schellhammer
2004, Mar 17
PhD & MIND course 2004, Copenhagen, Denmark
PhD & MIND course 2004, Copenhagen, Denmark
| Mar 17 | talk: Drug Design and Discovery |
Participants: Matthias Rarey
2003
2003, May 17 - May 20
32nd Annual Meeting Brazilian Society of Biochemistry and Molecular Biology 2003, Brazil
32nd Annual Meeting Brazilian Society of Biochemistry and Molecular Biology 2003, Brazil
Participants: Matthias Rarey
2003, Apr 21 - Apr 23
2nd Sheffield Conference on Chemoinformatics 2003, Sheffield,UK
2nd Sheffield Conference on Chemoinformatics 2003, Sheffield,UK
| Jan 01 | talk: Automated Generation of Structural Molecular Formulas Under User-Defined Constraints |
Participants: Patrick Maaß
2003, Apr 07
Tripos-Veranstaltung SYBYL/UNITY Line of Discovery Software Tools on HP Workstations and Servers
Tripos-Veranstaltung SYBYL/UNITY Line of Discovery Software Tools on HP Workstations and Servers
Participants: Matthias Rarey
2002
2002, Sep 11 - Sep 13
GPCVII Conference 2002, Southampton, UK
GPCVII Conference 2002, Southampton, UK
Participants: Matthias Rarey
2002, Sep 08 - Sep 13
EUROQSAR 2002, Bournemouth, UK
EUROQSAR 2002, Bournemouth, UK
Participants: Matthias Rarey
2002, May 23 - Jun 02
From Genes to Drugs via Crystallography 2002, Erice, IT
From Genes to Drugs via Crystallography 2002, Erice, IT
| Jan 01 | talk: FlexX – Methods, Usage, Applications |
Participants: Matthias Rarey