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

doi:10.1038/srep28288

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 Journal › Article › Academic › peer-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 language	English
Article number	28288
Journal	Scientific Reports
Volume	2016
Issue number	6
DOIs	https://doi.org/10.1038/srep28288
Publication status	Published - 2016

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title = "Function-specific virual screening for GPCR ligands using a combined scoring method.",

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",

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AU - Kooistra, A.J.

AU - Vischer, H.F.

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AU - Leurs, R.

AU - de Esch, I.J.P.

AU - de Graaf, C.

PY - 2016

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AB - 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

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VL - 2016

JO - Scientific Reports

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ER -

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

Abstract

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