Quantitative measurement of protease ligand conformation

Christopher J.R. Illingworth; Kevin E.B. Parkes; Christopher R. Snell; Christopher A. Reynolds

doi:10.1007/s10822-008-9173-z

Quantitative measurement of protease ligand conformation

Christopher J.R. Illingworth, Kevin E.B. Parkes, Christopher R. Snell, Christopher A. Reynolds

Research output: Contribution to journal › Article › peer-review

Abstract

The tendency for protease ligands to bind in an extended conformation has been suggested as an important factor for the identification of compounds of medicinal importance. Here we present a novel graph-theoretical method giving a quantitative measure of ligand conformation, and through application of this method to a representative set of protease ligands in bound and unbound conformations, derive the result that protease ligands are more extended in conformation when in their bound state.

Original language	English
Pages (from-to)	105-109
Number of pages	5
Journal	Journal of Computer-Aided Molecular Design
Volume	22
Issue number	2
DOIs	https://doi.org/10.1007/s10822-008-9173-z
Publication status	Published - 19 Jan 2008
Externally published	Yes

Keywords

Conformation
Inhibitor
Ligand
Measurement
Protease

ASJC Scopus subject areas

Drug Discovery
Computer Science Applications
Physical and Theoretical Chemistry

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10.1007/s10822-008-9173-z

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AU - Snell, Christopher R.

AU - Reynolds, Christopher A.

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AB - The tendency for protease ligands to bind in an extended conformation has been suggested as an important factor for the identification of compounds of medicinal importance. Here we present a novel graph-theoretical method giving a quantitative measure of ligand conformation, and through application of this method to a representative set of protease ligands in bound and unbound conformations, derive the result that protease ligands are more extended in conformation when in their bound state.

KW - Conformation

KW - Inhibitor

KW - Ligand

KW - Measurement

KW - Protease

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Quantitative measurement of protease ligand conformation

Abstract

Keywords

ASJC Scopus subject areas

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