1. V. N. Orekhovich Institute of Biomedical Chemistry, Russian Academy Medical Sciences 2. A. N. Belozersky Institute of Physical-Chemical Biology, Moscow State University
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 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. et al. Computer-aided finding of new HIV-1 integrase inhibitors // Biomeditsinskaya Khimiya. - 2005. - V. 51. -N 3. - P. 335-340.
Akimov D.V. et al., "Computer-aided finding of new HIV-1 integrase inhibitors." Biomeditsinskaya Khimiya 51.3 (2005): 335-340.
Akimov, D. V., Filimonov, D. A., Prikazchikova, T. A., Gottikh, M. B., Poroikov, V. V. (2005). Computer-aided finding of new HIV-1 integrase inhibitors. Biomeditsinskaya Khimiya, 51(3), 335-340.
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