The overall model for prediction of IC₅₀ values for inhibitors of neuraminidase influenza virus A and B has been created. It combines data about IC₅₀ values of complexes of 40 variants of neuraminidases of influenza A (7 serotypes) and B and three known inhibitors (oseltamivir, zanamivir, peramivir). The model also uses only data of enthalpy contributions to the potential energy of inhibitor/protein and substrate (MUNANA)/protein complexes. The calculation procedures are ported to use software with support of GPU accelerators, that significant decrease the computation time. The corresponding correlation coefficient (R²) for pIC₅₀ prediction was within 0.45-0.58, the SEM values of around 0.7 (the range of used pIC₅₀ data set is from 4.55 to 10.22).
Mikurova A.V. et al. The model of prediction of the inhibition of neuraminidases of influenza A and B based on a reduced set of energy terms // Biomeditsinskaya khimiya. - 2019. - V. 65. -N 6. - P. 520-525.
Mikurova A.V. et al., "The model of prediction of the inhibition of neuraminidases of influenza A and B based on a reduced set of energy terms." Biomeditsinskaya khimiya 65.6 (2019): 520-525.
Mikurova, A. V., Skvortsov, V. S. (2019). The model of prediction of the inhibition of neuraminidases of influenza A and B based on a reduced set of energy terms. Biomeditsinskaya khimiya, 65(6), 520-525.
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Federal Research Center Computer Science and Control of Russian Academy of Sciences. Electronic resource:site. – Moscow: FRC CSС RAS. – URL: http://hhpcc.frccsc.ru (application date: 09/11/2019). Scholar google search