[用配体位置过滤预测SARS-CoV-2主蛋白酶抑制]。

Q3 Biochemistry, Genetics and Molecular Biology
Ya O Ivanova, A I Voronina, V S Skvortsov
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引用次数: 0

摘要

本文分析了一组能充分预测SARS-CoV-2主要蛋白酶抑制剂IC50值的方程。训练集通过独立于目标值预测的准则进行滤波得到。它包括76种化合物,测试集包括9种化合物。我们使用MMGBSA法计算配合物自由能变化时得到的能量贡献值和抑制剂的一些理化性质特征作为自变量。仅使用7个自变量就足以保证预测质量(Q²= 0.79;R²预测= 0.89)。在这种情况下,最大误差不超过0.92 lg(IC50)单位,整个观测值范围从1.26到4.95。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
[The prediction of SARS-CoV-2 main protease inhibition with filtering by position of ligand].

The paper analyzes a set of equations that adequately predict the IC50 value for SARS-CoV-2 main protease inhibitors. The training set was obtained using filtering by criteria independent of prediction of target value. It included 76 compounds, and the test set included nine compounds. We used the values of energy contributions obtained in the calculation of the change of the free energy of complex by MMGBSA method and a number of characteristics of the physical and chemical properties of the inhibitors as independent variables. It is sufficient to use only seven independent variables without loss of prediction quality (Q² = 0.79; R²prediction = 0.89). The maximum error in this case does not exceed 0.92 lg(IC50) units with a full range of observed values from 1.26 to 4.95.

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来源期刊
Biomeditsinskaya khimiya
Biomeditsinskaya khimiya Biochemistry, Genetics and Molecular Biology-Biochemistry, Genetics and Molecular Biology (all)
CiteScore
1.30
自引率
0.00%
发文量
49
期刊介绍: The aim of the Russian-language journal "Biomeditsinskaya Khimiya" (Biomedical Chemistry) is to introduce the latest results obtained by scientists from Russia and other Republics of the Former Soviet Union. The Journal will cover all major areas of Biomedical chemistry, including neurochemistry, clinical chemistry, molecular biology of pathological processes, gene therapy, development of new drugs and their biochemical pharmacology, introduction and advertisement of new (biochemical) methods into experimental and clinical medicine etc. The Journal also publish review articles. All issues of journal usually contain invited reviews. Papers written in Russian contain abstract (in English).
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