Evaluation of Docking Calculations on X-Ray Structures Using CONSENSUS-DOCK

Masako Okamoto; Yoshiaki Masuda; Ayumu Muroya; Kazuhiro Yasuno; Osamu Takahashi; Toshio Furuya

doi:10.1248/cpb.58.1655

Notes

Evaluation of Docking Calculations on X-Ray Structures Using CONSENSUS-DOCK

Masako Okamoto, Yoshiaki Masuda, Ayumu Muroya, Kazuhiro Yasuno, Osamu Takahashi, Toshio Furuya

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Keywords: structure-based virtual screening, CONSENSUS-DOCK, DOCK4

JOURNAL FREE ACCESS

2010 Volume 58 Issue 12 Pages 1655-1657

DOI https://doi.org/10.1248/cpb.58.1655

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Abstract

We are participating in the challenge of identifying active compounds for target proteins using structure-based virtual screening (SBVS). We use an in-house customized docking program, CONSENSUS-DOCK, which is a customized version of the DOCK4 program in which three scoring functions (DOCK4, FlexX and PMF) and consensus scoring have been implemented. This paper compares the docking calculation results obtained using CONSENSUS-DOCK and DOCK4, and demonstrates that CONSENSUS-DOCK produces better results than DOCK4 for major X-ray structures obtained from the Protein Data Bank (PDB).

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