摘要
过去的五年见证了半经验量子力学(SQM)在虚拟药物设计方法中的复兴,很大程度上是由于所谓的强化SQM法精度的提高。这些方法利用添加的术语去处理分散(D)和氢键(H)结合以及色散校正的密度泛函理论(DFT-D)的精度。DFT-D反过来被证明能提供在非共价分子间的作用力中与精度相媲美的最先进的质量管理方法,它一般主导了虚拟药物设计中心的蛋白-配体相互作用。增强版SQM法因此提供了一个非常有前景的方法来改善目前虚拟药物设计领域的状态。
关键词: 生物分子相互作用;计算化学;分散作用;增强半经验质量管理法;计算机药物设计。
Current Medicinal Chemistry
Title:Prospects of Applying Enhanced Semi-Empirical QM Methods for 2101 Virtual Drug Design
Volume: 23 Issue: 20
Author(s): Nusret Duygu Yilmazer and Martin Korth
Affiliation:
关键词: 生物分子相互作用;计算化学;分散作用;增强半经验质量管理法;计算机药物设计。
摘要: The last five years have seen a renaissance of semiempirical quantum mechanical (SQM) methods in the field of virtual drug design, largely due to the increased accuracy of so-called enhanced SQM approaches. These methods make use of additional terms for treating dispersion (D) and hydrogen bond (H) interactions with an accuracy comparable to dispersion-corrected density functional theory (DFT-D). DFT-D in turn was shown to provide an accuracy comparable to the most sophisticated QM approaches when it comes to non-covalent intermolecular forces, which usually dominate the protein/ligand interactions that are central to virtual drug design. Enhanced SQM methods thus offer a very promising way to improve upon the current state of the art in the field of virtual drug design.
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Cite this article as:
Nusret Duygu Yilmazer and Martin Korth , Prospects of Applying Enhanced Semi-Empirical QM Methods for 2101 Virtual Drug Design, Current Medicinal Chemistry 2016; 23 (20) . https://dx.doi.org/10.2174/0929867323666160517120005
DOI https://dx.doi.org/10.2174/0929867323666160517120005 |
Print ISSN 0929-8673 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-533X |
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