Two Novel Protein-Ligand Docking Algorithms
Protein-ligand docking in-silico is a key step in computer-aided drug design. However, the success rates of current protein-ligand docking algorithms are between 50-75％. The upper limit is achieved for the re-docking of a flexible ligand back into its cognate rigid binding site. The rate drops to 50％ when an accurate, fixed configuration for the binding site is not available, because of either the flexibility of the binding site or the lack of the corresponding high-resolution protein-ligand complex structure. In addition, the current docking algorithms perform poorly when the ligand is a small fragment, due to in part their reliance on extensive intermolecular hvdroeen-bond interactions.
Lincong Wang ChunguoWu Qunsheng Peng
The College of Computer Science and Technology and The Joint Center for Systems Biology,Jilin Univer The College of Computer Science and Technology, Jilin University, Changchun, Jilin,China CAD/CG state key laboratory,Zhejiang University, Hangzhou, China
国际会议
杭州
英文
225-226
2010-10-01（万方平台首次上网日期，不代表论文的发表时间）