Virtual screening of DNA minor groove binders.
The utility of the two docking programs DOCK and AutoDock in studying the binding of small molecules to the minor groove of B-DNA is examined. The AutoDock program is found to be more effective in both pose prediction and ranking of known binders over random compounds, and this superior performance is shown to be because of the scoring functions rather than the sampling algorithms.
Evans
David A
DA
Cancer Research UK Biomolecular Structure Group, The School of Pharmacy, University of London, 29-39 Brunswick Square, London WC1N 1AX, UK.
Neidle
Stephen
S
D000465:Algorithms; D003460:Crystallization; D004247:DNA / Q000737:chemistry*; D016208:Databases, Factual; D008024:Ligands; D008958:Models, Molecular; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D012984:Software
D008024:Ligands; D004247:DNA