Automatic docking of a small number of ligands into a large number of binding sites

Very fast docking programs [1] enable new applications. In predefined workflows we start with an SDFile, filter the structures by substructure queries, followed by PASS predictions [2]. 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. A: Robustness of biological activity spectra predicting by computer program PASS for non-congeneric sets of chemical compounds. Automatic docking of a small number of ligands into a large number of binding sites. Open access provides opportunities to our colleagues in other parts of the globe, by allowing anyone to view the content free of charge. available free of charge to the entire scientific community peer reviewed and published immediately upon acceptance cited in PubMed and archived on PubMed Central yours you keep the copyright Submit your manuscript here: which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.