Function-specific virual screening for GPCR ligands using a combined scoring method.

A.J. Kooistra, H.F. Vischer, D. McNaught-Flores, R. Leurs, I.J.P. de Esch, C. de Graaf

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

The ability of scoring functions to correctly select and rank docking poses of small molecules in protein binding sites is highly target dependent, which presents a challenge for structure-based drug discovery. Here we describe a virtual screening method that combines an energy-based docking scoring function with a molecular interaction fingerprint (IFP) to identify new ligands based on G protein-coupled receptor (GPCR) crystal structures. The consensus scoring method is prospectively evaluated by: 1) the discovery of chemically novel, fragment-like, high affinity histamine H
Original languageEnglish
Article number28288
JournalScientific Reports
Volume2016
Issue number6
DOIs
Publication statusPublished - 2016

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