MTiOpenScreen: a web server for structure-based virtual screening

Céline M. Labbé, Julien Rey, David Lagorce, Marek Vavruša, Jérome Becot, Olivier Sperandio, Bruno O. Villoutreix, Pierre Tufféry, Maria A. Miteva
2015 Nucleic Acids Research  
Open screening endeavors play and will play a key role to facilitate the identification of new bioactive compounds in order to foster innovation and to improve the effectiveness of chemical biology and drug discovery processes. In this line, we developed the new web server MTiOpenScreen dedicated to small molecule docking and virtual screening. It includes two services, MTiAutoDock and MTiOpenScreen, allowing performing docking into a user-defined binding site or blind docking using AutoDock
more » ... and automated virtual screening with AutoDock Vina. MTiOpenScreen provides valuable starting collections for screening, two in-house prepared drug-like chemical libraries containing 150 000 PubChem compounds: the Diverse-lib containing diverse molecules and the iPPI-lib enriched in molecules likely to inhibit protein-protein interactions. In addition, MTiOpenScreen offers users the possibility to screen up to 5000 small molecules selected outside our two libraries. The predicted binding poses and energies of up to 1000 top ranked ligands can be downloaded. In this way, MTiOpen-Screen enables researchers to apply virtual screening using different chemical libraries on traditional or more challenging protein targets such as proteinprotein interactions. The MTiOpenScreen web server is free and open to all users at http://bioserv.rpbs. univ-paris-diderot.fr/services/MTiOpenScreen/.
doi:10.1093/nar/gkv306 pmid:25855812 pmcid:PMC4489289 fatcat:rt6ebhk2gbfbbhnvmmalg4iybm