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Research ArticlesNo Access

POSE SCALING: GEOMETRICAL ASSESSMENT OF LIGAND BINDING POSES

Computer-Aided Drug Design Center, Department of Pharmaceutical Sciences, University of Maryland, 20 Penn Street, Baltimore, MD 21201, USA

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and

ALEXANDER D. MACKERELL, JR.

Computer-Aided Drug Design Center, Department of Pharmaceutical Sciences, University of Maryland, 20 Penn Street, Baltimore, MD 21201, USA

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https://doi.org/10.1142/S0219633608004155Cited by:4 (Source: Crossref)

Abstract

A descriptor, the pose scaling factor, is proposed to quantitatively evaluate the geometrical match between a ligand and a target binding site. The pose scaling factor can be used to readily rank results of target-based in silico database screening or docking on large numbers of compounds. Such an approach will be of utility in the development and refinement of docking algorithms.

Keywords:

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Journal cover image

Vol. 07, No. 04

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History

Received 21 March 2008

Accepted 8 May 2008

Keywords