Optimization of enrichment for virtual ligand screening using an established FRED-Surflex approach

J. Du, I.W.M. Bleylevens, Albert Bitorina, G.A.F. Nicolaes

Research output: Contribution to conferencePosterAcademic

Abstract

Virtual ligand screening (VLS) is an in silico technology used for the productive and
cost effective search for novel hit or lead compounds. VLS can be divided into rigid
body docking (e.g. FRED) and flexible body docking (e.g. Surflex) procedures. Theoretically, rigid body docking VLS is fast but less accurate whereas flexible
docking VLS is more accurate but time consuming. The target (e.g. protein) for VLS is dynamic in nature and can adopt different conformations.
Original languageEnglish
Publication statusPublished - 1 Jan 2012
EventConference of Netherlands Society on Biomolecular Modelling (NSBM) and Netherlands Bioinformatics Centre (NBIC) -
Duration: 25 Apr 201225 Apr 2012

Conference

ConferenceConference of Netherlands Society on Biomolecular Modelling (NSBM) and Netherlands Bioinformatics Centre (NBIC)
Period25/04/1225/04/12

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