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Updated: Jul 8, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

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沃罗诺伊 entropy作为一个连接体分子描述蛋白质-连接体相互作用的分子描述器

Sergey Shityakov1, Aleksandr S Aglikov1, Ekaterina V Skorb1

  • 1Infochemistry Scientific Center (ISC), ITMO University, 9 Lomonosova St., St. Petersburg 191002, Russia.

ACS omega
|December 11, 2023
PubMed
概括

较少排序的配体表现出更高的受体亲和力. 沃罗诺伊 (VE) 与与SARS-CoV-2主要蛋白酶结合的连接体有很强的相关性,与香农 (SE) 不同.

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Many proteins form complexes to carry out their functions, making protein-protein interactions (PPIs) essential for an organism's survival. Most PPIs are stabilized by numerous weak noncovalent chemical forces. The physical shape of the interfaces determines the way two proteins interact. Many globular proteins have closely-matching shapes on their surfaces, which form a large number of weak bonds. Additionally, many PPIs occur between two helices or between a surface cleft and a...
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