title: [Computer search for novel HIV-1 integrase inhibitors].
abstract: 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.
authors.forename: D V
authors.initials: DV
authors.lastname: Akimov
authors.forename: D A
authors.initials: DA
authors.lastname: Filimonov
authors.forename: T A
authors.initials: TA
authors.lastname: Prikazchikova
authors.forename: M B
authors.initials: MB
authors.lastname: Gottikh
authors.forename: V V
authors.initials: VV
authors.lastname: Poroĭkov
mesh_terms: 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
chemical_list: D019380:Anti-HIV Agents; D001555:Benzene Derivatives; D005663:Furans; D019428:HIV Integrase Inhibitors; D007651:Keto Acids; C451733:S 1360; D014230:Triazoles; D019427:HIV Integrase