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Automatic docking of a small number of ligands into a large number of binding sites
Journal of Cheminformatics volume 5, Article number: P5 (2013)
Very fast docking programs  enable new applications. In predefined workflows we start with an SDFile, filter the structures by substructure queries, followed by PASS predictions . The remaining few structures are docked into 100 binding sites chosen for predicting adverse effects. The results are good indicators if a lead compound should be considered risky.
Thomsen R, Christensen MH, MolDock : A New Technique for High-Accuracy Molecular Docking. J Med Chem. 2006, 49: 3315-3321. 10.1021/jm051197e.
Poroikov VV, Filimonov DA, Yu V, Lagunin AA, Kos A: Robustness of biological activity spectra predicting by computer program PASS for non-congeneric sets of chemical compounds. J Chem Inform Comput Sci. 2000, 40: 1349-1355. 10.1021/ci000383k.
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Kos, A. Automatic docking of a small number of ligands into a large number of binding sites. J Cheminform 5 (Suppl 1), P5 (2013). https://doi.org/10.1186/1758-2946-5-S1-P5
- Adverse Effect
- Lead Compound
- Docking Program
- Automatic Docking