Open AccessThe model of prediction of the inhibition of neuraminidases of influenza A and B based on a reduced set of energy terms
Author(s) -
A.V. Mikurova,
V. S. Skvortsov
Publication year - 2019
Publication title -
biomedicinskaâ himiâ
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.192
H-Index - 15
eISSN - 2310-6972
pISSN - 2310-6905
DOI - 10.18097/pbmc20196506520
Subject(s) - set (abstract data type) , energy (signal processing) , computer science , virology , chemistry , computational biology , mathematics , biology , statistics , programming language
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).