Evaluation of docking performance in a blinded virtual screening of fragment-like trypsin inhibitors

Georgiana Surpateanu (1) , Bogdan Iorga (1)

1 ICSN - Institut de Chimie des Substances Naturelles

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.

Mots clés: virtual screening; docking; scoring function; fragment-like compounds; trypsin inhibitors

Domaines: Chimie théorique et/ou physique

Georgiana Surpateanu, Bogdan Iorga. Evaluation of docking performance in a blinded virtual screening of fragment-like trypsin inhibitors. Journal of Computer-Aided Molecular Design, 2012, 26 (5), pp.595-601. ⟨10.1007/s10822-011-9526-x⟩. ⟨hal-02377117⟩