Critical evaluation of search algorithms for automated molecular docking and database screening

The DOCK program explores possible orientations of a molecule within a macromolecular active site by superimposing atoms onto precomputed site points. Here we compare a number of different search methods, including an exhaustive matching algorithm based on a single docking graph. We evaluate the per...

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Bibliographic Details

Published in:	Journal of computational chemistry Vol. 18; no. 9; pp. 1175 - 1189
Main Authors:	Ewing, Todd J. A., Kuntz, Irwin D.
Format:	Journal Article
Language:	English
Published:	New York John Wiley & Sons, Inc 15-07-1997
Subjects:	3D database search automated molecular docking molecular recognition structure-based drug design
Online Access:	Get full text
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