title: Evaluation of docking performance in a blinded virtual screening of fragment-like trypsin inhibitors.
abstract: In this study, we have "blindly" assessed the ability of several combinations of docking software and scoring functions to predict the binding of a fragment-like library of bovine trypsine inhibitors. The most suitable protocols (involving Gold software and GoldScore scoring function, with or without rescoring) were selected for this purpose using a training set of compounds with known biological activities. The selected virtual screening protocols provided good results with the SAMPL3-VS dataset, showing enrichment factors of about 10 for Top 20 compounds. This methodology should be useful in difficult cases of docking, with a special emphasis on the fragment-based virtual screening campaigns.
authors.affiliation: Institut de Chimie des Substances Naturelles, CNRS UPR 2301, Centre de Recherche de Gif-sur-Yvette, Avenue de la Terrasse, 91198 Gif-sur-Yvette, France.
authors.forename: Georgiana
authors.initials: G
authors.lastname: Surpateanu
authors.forename: Bogdan I
authors.initials: BI
authors.lastname: Iorga
mesh_terms: D000465:Algorithms; D000818:Animals; D002417:Cattle; D003198:Computer Simulation; D008024:Ligands; D008958:Models, Molecular; D011485:Protein Binding; D012984:Software; D014357:Trypsin / Q000737:chemistry*; D014361:Trypsin Inhibitors / Q000737:chemistry*
chemical_list: D008024:Ligands; D014361:Trypsin Inhibitors; D014357:Trypsin