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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G-Protein-Coupled Receptors
Screening
Ligands
Molecular interactions
Histamine
Crystal structure
Binding Sites
Molecules
Protein Binding
Drug Discovery

Cite this

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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",
author = "A.J. Kooistra and H.F. Vischer and D. McNaught-Flores and R. Leurs and {de Esch}, I.J.P. and {de Graaf}, C.",
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Function-specific virual screening for GPCR ligands using a combined scoring method. / Kooistra, A.J.; Vischer, H.F.; McNaught-Flores, D.; Leurs, R.; de Esch, I.J.P.; de Graaf, C.

In: Scientific Reports, Vol. 2016, No. 6, 28288, 2016.

Research output: Contribution to JournalArticleAcademicpeer-review

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AU - Kooistra, A.J.

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AU - Leurs, R.

AU - de Esch, I.J.P.

AU - de Graaf, C.

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JO - Scientific Reports

JF - Scientific Reports

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