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
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
2002
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), .
(doi:10.1023/A:1020155510718).
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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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
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Date deposited: 22 Feb 2006
Last modified: 16 Mar 2024 02:45
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Author:
R.D. Taylor
Author:
P.J. Jewsbury
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