Evaluation of different virtual screening programs for docking in a charged binding pocket.
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ABSTRACT:
SUBMITTER: Deng W
PROVIDER: S-EPMC2761750 | biostudies-literature | 2008 Oct
REPOSITORIES: biostudies-literature
Publications
Evaluation of different virtual screening programs for docking in a charged binding pocket.
Deng Wei W Verlinde Christophe L M J CL
Journal of chemical information and modeling 20080927 10
Virtual screening of small molecules against a protein target often identifies the correct pose, but the ranking in terms of binding energy remains a difficult problem, resulting in unacceptable numbers of false positives and negatives. To investigate this problem, the performance of three docking programs, FRED, QXP/FLO, and GLIDE, along with their five different scoring functions, was evaluated with the engineered cavity in cytochrome c peroxidase (CCP). This small cavity is negatively charged ...[more]
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