Evaluation of docking calculations on X-ray structures using CONSENSUS-DOCK.
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).
Drug Discovery Department, Research & Development Division, PharmaDesign, Inc., Chuo-ku, Tokyo, Japan. okamoto@pharmadesign.co.jp
Masako
M
Okamoto
Yoshiaki
Y
Masuda
Ayumu
A
Muroya
Kazuhiro
K
Yasuno
Osamu
O
Takahashi
Toshio
T
Furuya
D003198:Computer Simulation; D018360:Crystallography, X-Ray; D030562:Databases, Protein; D055808:Drug Discovery; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry; D012984:Software
D011506:Proteins