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. 2022 Dec;68(6):444-458.
doi: 10.18097/PBMC20226806444.

[The prediction of SARS-CoV-2 main protease inhibition with filtering by position of ligand]

[Article in Russian]
Ya O Ivanova  1 , A I Voronina  1 , V S Skvortsov  1
Affiliations

[The prediction of SARS-CoV-2 main protease inhibition with filtering by position of ligand]

[Article in Russian]
Ya O Ivanova et al. Biomed Khim. 2022 Dec.

Abstract
in English, Russian

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.

V rabote analiziruetsia nabor uravneniĭ, adekvatno predskazyvaiushchiĭ velichinu IC50 dlia ingibitorov glavnoĭ proteazy SARS-CoV-2. Obuchaiushchaia vyborka poluchena s ispol'zovaniem fil'tratsii po nezavisimym ot predskazaniia tselevoĭ velichiny kriteriev. V ee sostav voshlo 76 soedineniĭ, testovaia vyborka sostavila 9 soedineniĭ. V kachestve nezavisimykh peremennykh ispol'zovali velichiny énergeticheskikh vkladov, poluchennykh pri raschete metodom MMGBSA izmeneniia svobodnoĭ énergii kompleksa, i riad kharakteristik fiziko-khimicheskikh svoĭstv ingibitorov. Dostatochno ispol'zovat' vsego 7 nezavisimykh peremennykh bez poteri kachestva predskazaniia (Q² = 0,79; R²predskazaniia = 0,89). Maksimal'naia oshibka pri étom ne prevyshaet 0,92 edinitsy lg(IC50) pri polnom diapazone nabliudaemykh velichin ot 1,26 do 4,95.

Keywords: QSAR; SARS-CoV-2; competitive inhibitors; main protease.

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