SQM/COSMO Scoring Function: Reliable Quantum‐Mechanical Tool for Sampling and Ranking in Structure‐Based Drug Design,ChemPlusChem

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SQM/COSMO Scoring Function: Reliable Quantum‐Mechanical Tool for Sampling and Ranking in Structure‐Based Drug Design
ChemPlusChem ( IF 3.0 ) Pub Date : 2020-09-28 , DOI: 10.1002/cplu.202000627
Adam Pecina ₁ , Saltuk M Eyrilmez _{1,

2} , Cemal Köprülüoğlu _{1,

2} , Vijay Madhav Miriyala ₁ , Martin Lepšík ₁ , Jindřich Fanfrlík ₁ , Jan Řezáč ₁ , Pavel Hobza _{1,

2}

Affiliation

Invited for this month's cover is the group of Prof. Pavel Hobza, Czech Academy of Sciences, Prague. The cover picture shows a powerful automated quantum mechanics based SQM/COSMO approach to protein–ligand scoring. It comprises thorough preparation of ligand structures, extensive generation of binding complexes, fast geometry relaxation and reliable affinity prediction. Read the full text of the Minireview at 10.1002/cplu.202000120.

中文翻译：

SQM/COSMO 评分函数：基于结构的药物设计中用于采样和排序的可靠量子力学工具

受邀参加本月封面的是布拉格捷克科学院 Pavel Hobza 教授小组。封面图片展示了一种强大的基于自动量子力学的 SQM/COSMO 蛋白质配体评分方法。它包括配体结构的彻底制备、结合复合物的广泛生成、快速几何松弛和可靠的亲和力预测。在 10.1002/cplu.202000120 阅读 Minireview 的全文。

更新日期：2020-11-03

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