Induced fit docking, and the use of QM/MM methods in docking.
Induced fit docking, and the use of QM/MM methods in docking.
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DOI：
10.1016/j.ddtec.2013.02.003
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发表时间：
2013-09
期刊：
影响因子：
--
通讯作者：
Lill, Markus A
中科院分区：
文献类型：
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作者：
Xu, Mengang;Lill, Markus A
对接方法是药物发现中流行的计算技术，用于识别与给定生物靶标结合的新活性分子。尽管广泛使用，但对接方法的预测可靠性常常受到无法准确有效地模拟蛋白质灵活性和量化结合强度的限制。我们重点介绍了解决这些方法问题的几个新兴概念，包括关于将 QM/MM 方法纳入评分过程的讨论。
Docking methods are popular computational techniques in drug discovery to identify new active molecules that bind to a given biological target. Although widely used, the predictive reliability of docking methods is often limited by the inability to accurately and efficiently model protein flexibility and quantify binding strength. We highlight several emerging concepts that address those methodological issues including a discussion on the incorporation of QM/MM methodologies in the scoring process.