tetano
Editor, Senior Moderator
Biomed Khim. 2019 Oct;65(6):520-525. doi: 10.18097/PBMC20196506520. [h=1][The model of prediction of the inhibition of neuraminidases of influenza A and B based on a reduced set of energy terms].[/h]
[Article in Russian; Abstract available in Russian from the publisher]
Mikurova AV[SUP]1[/SUP], Skvortsov VS[SUP]1[/SUP].
[h=3]Author information[/h] 1 Institute of Biomedical Chemistry, Moscow, Russia.
[h=3]Abstract[/h] in English, Russian
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 (R?) 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).
[h=4]KEYWORDS:[/h] QSAR; computational methods; influenza virus neuraminidase; inhibitors
PMID: 31876523 DOI: 10.18097/PBMC20196506520
[Article in Russian; Abstract available in Russian from the publisher]
Mikurova AV[SUP]1[/SUP], Skvortsov VS[SUP]1[/SUP].
[h=3]Author information[/h] 1 Institute of Biomedical Chemistry, Moscow, Russia.
[h=3]Abstract[/h] in English, Russian
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 (R?) 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).
[h=4]KEYWORDS:[/h] QSAR; computational methods; influenza virus neuraminidase; inhibitors
PMID: 31876523 DOI: 10.18097/PBMC20196506520