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Automated docking of flexible ligands: Applications of autodock
Author(s) -
Goodsell David S.,
Morris Garrett M.,
Olson Arthur J.
Publication year - 1996
Publication title -
journal of molecular recognition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.401
H-Index - 79
eISSN - 1099-1352
pISSN - 0952-3499
DOI - 10.1002/(sici)1099-1352(199601)9:1<1::aid-jmr241>3.0.co;2-6
Subject(s) - autodock , suite , docking (animal) , computer science , simulated annealing , grid , chemistry , computational science , algorithm , in silico , mathematics , biochemistry , medicine , history , geometry , nursing , archaeology , gene
AutoDock is a suite of C programs used to predict the bound conformations of a small, flexible ligand to a macromolecular target of known structure. The technique combines simulated annealing for conformation searching with a rapid grid‐based method of energy evaluation. This paper reviews recent applications of the technique and describes the enhancements included in the current release.