对接(动物)
计算机科学
计算生物学
药物发现
数据科学
人工智能
生物信息学
生物
医学
护理部
作者
Natasja Brooijmans,Irwin D. Kuntz
出处
期刊:Annual Review of Biophysics and Biomolecular Structure
[Annual Reviews]
日期:2003-06-01
卷期号:32 (1): 335-373
被引量:725
标识
DOI:10.1146/annurev.biophys.32.110601.142532
摘要
▪ Abstract Molecular docking is an invaluable tool in modern drug discovery. This review focuses on methodological developments relevant to the field of molecular docking. The forces important in molecular recognition are reviewed and followed by a discussion of how different scoring functions account for these forces. More recent applications of computational chemistry tools involve library design and database screening. Last, we summarize several critical methodological issues that must be addressed in future developments.
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