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A review of protein-small molecule docking methods

A review of protein-small molecule docking methods
A review of protein-small molecule docking methods
The binding of small molecule ligands to large protein targets is central to numerous biological processes. The accurate prediction of the binding modes between the ligand and protein, (the docking problem) is of fundamental importance in modern structure-based drug design. An overview of current docking techniques is presented with a description of applications including single docking experiments and the virtual screening of databases.
lead optimisation, molecular docking, protein-ligand complexes, scoring, virtual screening, flexible ligand docking, de-novo design, empirical scoring function, monte-carlo minimization, side-chain flexibility, denovo drug design, automated docking, dynamics simulation, hiv-1 protease, binding-sites
0920-654X
151-166
Taylor, R.D.
49045529-4ecd-4e80-bd16-4e4bece31960
Jewsbury, P.J.
fddc341a-afa4-49dd-ad48-5363d3d57d0d
Essex, J.W.
1f409cfe-6ba4-42e2-a0ab-a931826314b5
Taylor, R.D.
49045529-4ecd-4e80-bd16-4e4bece31960
Jewsbury, P.J.
fddc341a-afa4-49dd-ad48-5363d3d57d0d
Essex, J.W.
1f409cfe-6ba4-42e2-a0ab-a931826314b5

Taylor, R.D., Jewsbury, P.J. and Essex, J.W. (2002) A review of protein-small molecule docking methods. Journal of Computer-Aided Molecular Design, 16 (3), 151-166. (doi:10.1023/A:1020155510718).

Record type: Article

Abstract

The binding of small molecule ligands to large protein targets is central to numerous biological processes. The accurate prediction of the binding modes between the ligand and protein, (the docking problem) is of fundamental importance in modern structure-based drug design. An overview of current docking techniques is presented with a description of applications including single docking experiments and the virtual screening of databases.

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More information

Published date: 2002
Keywords: lead optimisation, molecular docking, protein-ligand complexes, scoring, virtual screening, flexible ligand docking, de-novo design, empirical scoring function, monte-carlo minimization, side-chain flexibility, denovo drug design, automated docking, dynamics simulation, hiv-1 protease, binding-sites

Identifiers

Local EPrints ID: 19865
URI: http://eprints.soton.ac.uk/id/eprint/19865
ISSN: 0920-654X
PURE UUID: 3452f254-2f95-4c63-880c-18c1549b906f
ORCID for J.W. Essex: ORCID iD orcid.org/0000-0003-2639-2746

Catalogue record

Date deposited: 22 Feb 2006
Last modified: 23 Jul 2022 01:37

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Contributors

Author: R.D. Taylor
Author: P.J. Jewsbury
Author: J.W. Essex ORCID iD

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