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

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概要

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• 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).

著者

• Okamoto Masako

  Drug Discovery Department, Research & Development Division, PharmaDesign, Inc.

• Masuda Yoshiaki

  Drug Discovery Department, Research & Development Division, PharmaDesign, Inc.

• Muroya Ayumu

  Drug Discovery Department, Research & Development Division, PharmaDesign, Inc.

• Yasuno Kazuhiro

  Drug Discovery Department, Research & Development Division, PharmaDesign, Inc.

• Takahashi Osamu

  Drug Discovery Department, Research & Development Division, PharmaDesign, Inc.

• Furuya Toshio

  Drug Discovery Department, Research & Development Division, PharmaDesign, Inc.

• Masuda Yoshiaki

  Drug Discovery Department, Research & Development Division, PharmaDesign, Inc.

• Furuya Toshio

  Drug Discovery Department, Research & Development Division, PharmaDesign, Inc.

• Muroya Ayumu

  Drug Discovery Department, Research & Development Division, PharmaDesign, Inc.

• Yasuno Kazuhiro

  Drug Discovery Department, Research & Development Division, PharmaDesign, Inc.

関連論文

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

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