Guba, W.; Meyder, A.; Rarey, M.; Hert, J. (2016) Torsion Library Reloaded: A New Version of Expert-Derived SMARTS rules
for Assessing Conformations of Small Molecules . Journal of Chemical Information and Modeling, 56(1):1-5.
Torsion Analyzer
The Torsion Analyzer is a graphical tool for the analysis of torsion angles in small molecule conformations. It is based on an expert-derived collection of SMARTS patterns and rules. Rules result from statistical analysis of histograms derived from small molecule X-ray data. Rotatable bonds of molecules loaded into the Torsion Analyzer are color-coded on the fly by means of a traffic light system highlighting regular, borderline and unusual torsion angles.
The Torsion Analyzer was developed in cooperation with F. Hoffmann-La Roche Ltd. (see publications). A free download of the software is available at:
Torsion AnalyzerPublikationen
- Schärfer, C., Schulz-Gasch, T., Ehrlich, H.C., Guba, W., Rarey, M., Stahl, M. (2013) Torsion Angle Preferences in Drug-like Chemical Space: A Comprehensive Guide . Journal of Medicinal Chemistry, 56 (6):2016-28.
- Schulz-Gasch, T., Schärfer, C., Guba, W., Rarey, M. (2012) TFD: Torsion Fingerprints As a New Measure To Compare Small
Molecule Conformations . Journal of Chemical Information and Modeling, 52(6):1499−1512.