Abstract
Abstract The Metropolis technique of conformation searching is combined with rapid energy evaluation using molecular affinity potentials to give an efficient procedure for docking substrates to macromolecules of known structure. The procedure works well on a number of crystallographic test systems, functionally reproducing the observed binding modes of several substrates.
Keywords
Docking (animal)Simulated annealingSearching the conformational space for dockingMacromoleculeBiological systemChemistryCrystallographyProtein–ligand dockingComputer scienceMaterials scienceComputational chemistryMolecular dynamicsProtein structureAlgorithmBiochemistryBiologyVirtual screening
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Publication Info
- Year
- 1990
- Type
- article
- Volume
- 8
- Issue
- 3
- Pages
- 195-202
- Citations
- 1251
- Access
- Closed
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Cite This
David S. Goodsell,
Arthur J. Olson
(1990).
Automated docking of substrates to proteins by simulated annealing.
Proteins Structure Function and Bioinformatics
, 8
(3)
, 195-202.
https://doi.org/10.1002/prot.340080302
Identifiers
- DOI
- 10.1002/prot.340080302