About
The TorsionAnalyzer visualizes the results of torsion bond classification into relaxed, tolerable, and strained by the TorsionAnalyzer command-line tool. It serves as a quick way to find strained molecule conformations, for example for molecular docking poses. To justify classifying molecules as strained, the server provides CSD and PDB torsion angle frequency statistics associated with chemical environments. The underlying data was collected on October 2nd, 2020 from the PDB and on September 25th, 2020 from the CSD. Statistics were calculated on filtered versions of the PDB (19,911 molecules) and the CSD (357,615 molecules). These statistics 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. (2022). The Torsion Library: Semi-automated Improvement of Torsion Rules with SMARTScompare. J. Chem. Inf. Model., 62(7), 1644-1653. https://doi.org/10.1021/acs.jcim.2c00043
A complete list of dependencies and their licenses can be found in the respective source code repositories:
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