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Flexible Docking of Proteins and "Drug-like" Ligands
Hai-Xu Tang1, Yu-Zhen Ye, Da-Fu Ding
1Shanghai Institute of Biochemistry, the Chinese Academy of Sciences, Shanghai 200031, China.dingdafu@server.shcnc.ac.cn
Sheng Wu Hua Xue Yu Sheng Wu Wu Li Xue Bao Acta Biochimica Et Biophysica Sinica
|August 9, 2002
Abstract:
By using "tabu search" algorithm and Gehlhaar potential function, a new approach is presented for flexible docking of protein and its "drug-like" ligand has been developed. Computational test for this method with a set of 100 complexes has been performed, which indicated that the deviation of 89% of the predicted complex conformation was less than 0.25 nm. Compared with GOLD, a program of genetic algorithm, our method has high accuracy, low limit and short computation time.