Yassir Boulaamane

Molecular Dynamics-Guided Triage of Approved Drugs Against Escherichia coli Resistance Targets Nominates Capmatinib, Metergoline and Nilotinib as Candidates for Experimental Testing

Virtual screening ranks compounds by scoring functions that correlate with molecular size, and hit lists are rarely benchmarked against compounds of established activity. We screened 2070 approved drugs against four Escherichia coli targets selected by pocket-druggability triage...