About
The torsions server visualizes the results of torsion bond classification into relaxed, tolerable, and strained by the TorsionAnalyzer commandline tool. It is meant as a quick way to find strained molecules, for example in a docking hit list. To justify classifying molecules as strained, the torsions server provides CSD and PDB torsion angle frequency statistics associated with chemical environments. These are the result of the following publications:
- Schärfer, C.; Schulz-Gasch, T.; Hert, J.; Heinzerling, L. ; Schulz, B.; Inhester, T.; Stahl, M.; Rarey, M. (2013). CONFECT: Conformations from an Expert Collection of Torsion Patterns. ChemMedChem., 56(5), 2016-2028. https://doi.org/10.1002/cmdc.201300242
- 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.J. Chem. Inf. Model., 56(1), 1-5. https://doi.org/10.1021/acs.jcim.5b00522
- Penner, P; Guba, W; Schmidt, R; Meyder, A; Stahl, M; Rarey, M. (submitted). The Torsion Library: Semi-automated Improvement of Torsion Rules with SMARTScompare.
A complete list of dependencies and their licenses can be found in the respective source code repositories:
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