[Computer search for novel HIV-1 integrase inhibitors].
HIV-1 integrase is the third enzyme essential for viral replication. It represents an attractive target for new anti-HIV drugs. Diketo acids represent the most prospective class of integrase inhibitors; one of them (S1360) is currently under clinical trials. We prepared the training set containing 90 diketoacid derivatives and performed re-training of computer program PASS. Average accuracy of prediction in LOO cross-validation for HIV-1 integrase inhibitors was shown to be 99%. We selected eight new potential HIV-1 integrase inhibitors among about the 700,000 substances from the databases of commercially available chemicals; anti-integrase activity was found experimentally in two selected compounds.
Akimov
D V
DV
Filimonov
D A
DA
Prikazchikova
T A
TA
Gottikh
M B
MB
Poroĭkov
V V
VV
D019380:Anti-HIV Agents / Q000737:chemistry*; D001555:Benzene Derivatives / Q000737:chemistry*; D003198:Computer Simulation; D005663:Furans; D019427:HIV Integrase / Q000737:chemistry*; D019428:HIV Integrase Inhibitors / Q000737:chemistry*; D006801:Humans; D007651:Keto Acids / Q000737:chemistry*; D014230:Triazoles
D019380:Anti-HIV Agents; D001555:Benzene Derivatives; D005663:Furans; D019428:HIV Integrase Inhibitors; D007651:Keto Acids; C451733:S 1360; D014230:Triazoles; D019427:HIV Integrase