Binding affinity analysis of protein-ligand complexes

Kai Cheng Hsu, Yen Fu Chen, Jinn Moon Yang

研究成果: 書貢獻/報告類型會議貢獻

1 引文 斯高帕斯(Scopus)

摘要

The prediction of the binding affinity of protein-ligand complexes is important for the molecular docking and rational drug discovery. In this study, we have analyzed the descriptors, which affect the binding affinities of protein-ligand complexes, from five dimensions, including protein-ligand interactions, protein properties, structural and physicochemical descriptors of ligands, metal-ligand bonding, and water effects. Based on these dimensions, we generated 87 descriptors and used stepwise regression to select seven of these descriptors to develop a new scoring function from 891 protein-ligand complexes. The seven selected descriptors include van der Waals contact, metal-ligand bonding, water effects, deformation penalties upon the binding process, and the number of highly conserved residues with hydrogen bonds. This new scoring function is evaluated on an independent set with 98 protein-ligand complexes and the correlation between predicted binding affinities and experimental values is 0.601. These results show that our new scoring function for the prediction of binding affinity is useful for molecular recognition and virtual screening for drug design.
原文英語
主出版物標題2nd International Conference on Bioinformatics and Biomedical Engineering, iCBBE 2008
發行者IEEE Computer Society
頁面167-171
頁數5
ISBN(列印)9781424417483
DOIs
出版狀態已發佈 - 2008
對外發佈Yes
事件2nd International Conference on Bioinformatics and Biomedical Engineering, iCBBE 2008 - Shanghai, 中国
持續時間: 五月 16 2008五月 18 2008

其他

其他2nd International Conference on Bioinformatics and Biomedical Engineering, iCBBE 2008
國家中国
城市Shanghai
期間5/16/085/18/08

ASJC Scopus subject areas

  • Biotechnology
  • Biomedical Engineering

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