Geronikaki A., Babaev E., Dearden J., Dehaen W., Filimonov D., Galaeva I., Krajneva V., Lagunin A., Macaev F., Molodavkin G., Poroikov V., Saloutin V., Stepanchikova A., Voronina T. (2004)
- Bioorganic and Medicinal Chemistry , 2004
New anxiolytics have been discovered by prediction of biological activity with computer programs PASS and DEREK for a heterogeneous set of 5494 highly chemically diverse heterocyclic compounds (thiazoles, pyrazoles, isatins, a-fused imidazoles and others). The majority of tested compounds exhibit th...
New anxiolytics have been discovered by prediction of biological activity with computer programs PASS and DEREK for a heterogeneous set of 5494 highly chemically diverse heterocyclic compounds (thiazoles, pyrazoles, isatins, a-fused imidazoles and others). The majority of tested compounds exhibit the predicted anxiolytic effect. The most potent activity was found in 2-(4-nitrophenyl)-3-(4-phenylpiperazinomethyl)imidazo[1,2-a]pyridine (8), 1-[(4-bromophenyl)-2-oxoethyl]-3-(1,3-dioxolano)-2-indolinone (3), 5-
hydroxy-3-methoxycarbonyl-1-phenylpyrazole (5) and 2-(4-fluorophenyl)-3-(4-methylpiperazinomethyl)imidazo[1,2-a]pyridine (7). The application of the computer-assisted approach significantly reduced the number of synthesized and tested compounds and increased the chance of finding new chemical entities (NCEs).
Bioorganic and Medicinal Chemistry, 2004, 12 (24), 6559-6568.
