Automated docking of flexible ligands: Applications of autodock

作者：David S. Goodsell, Garrett M. Morris, Arthur J. Olson · 发表于：Journal of Molecular Recognition · 年份：1996 · DOI：10.1002/(sici)1099-1352(199601)9:1<1::aid-jmr241>3.0.co;2-6 · 被引用次数：1607 · 研究领域：Computational Drug Discovery Methods、Protein Structure and Dynamics、Machine Learning in Materials Science

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.