Open AccessTHE CONSENSUS PREDICTION IN SILICO OF PHARMACOKINETIC PREFERENCE OF MULTI-TARGET RAGE INHIBITORS
Author(s) -
Pavel M. Vasiliev,
А. А. Спасов,
А. Н. Кочетков,
Maxim A. Perfiliev,
Anna Koroleva,
А. В. Голубева,
D.O. Martynova,
Denis A. Babkov,
R. Litvinov
Publication year - 2020
Publication title -
vestnik volgogradskogo gosudarstvennogo medicinskogo universiteta
Language(s) - English
Resource type - Journals
eISSN - 1994-9499
pISSN - 1994-9480
DOI - 10.19163/1994-9480-2020-2(74)-100-104
Subject(s) - in silico , pharmacokinetics , pharmacology , computational biology , chemistry , biology , biochemistry , gene
Using a neural network model based on docking, among 87 new synthesized substances of ten structurally diverse chemical classes, ten compounds with predicted high RAGE-inhibitory activity were found, and for these by means of Qik Prop, PASS programs and on-line resources admetSAR, pkCSM, SwissADME and ADMET-PreServ a consensus in silico estimation of 14 pharmacokinetic ADMET characteristics was carried out. Based on these indicators, consensus integral estimates of pharmacokinetic preferences of these compounds were calculated and substances with favorable pharmacokinetic properties were identified.