P. M. Vassiliev, A. A. Spasov, A. N. Kochetkov, D. A. Babkov, R. A. Litvinov
Волгоградский государственный медицинский университет, кафедра фармакологии и биоинформатики; Научный центр инновационных лекарственных средств
The virtual screening of RAGE inhibitory activity for 87 novel synthesized compounds of 10 structurally different chemical classes using neural network model on base of docking was carried out. According prediction, 26 potential active structures were found. By means of IT Microcosm system and on-line resources admetSAR and ProTox, the consensus estimation in silico of carcinogenic risk for 10 most prospective structures were performed. It was shown that all predict- ed compounds are not carcinogens.
multi-target RAGE inhibitors, consensus prediction, in silico, carcinogenic risk, diabetes mellitus, Alzheimer’s disease