In this report, the authors describe the methods that are available within AutoDock to perform virtual screening experiments and some of the successes in virtual screening with AutoDock.
"Virtual screening with AutoDock: theory and practice"
Abstract:
AutoDock is a suite of software for predicting the optimal bound conformations of ligands to proteins. The initial applications of AutoDock were in the analysis of binding modes and catalytic properties of protein and nucleic acid complexes, and a typical study would include results from several dozen docking simulations. More recently, however, enhancements in the performance of AutoDock combined with the availability of high speed computers and clusters of computers have allowed much larger experiments, where entire compound libraries are screened against pharmaceutically-relevant targets. In this report, we describe the methods that are available within AutoDock to perform virtual screening experiments and some of the successes in virtual screening with AutoDock.
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