Abstract
One-class models for virtual screening of potent non-nucleoside HIV reverse transcriptase inhibitors were built for the first time in terms of the one-class approach using the support vector machine method. The training set included 786 structures of 2-substituted pyrimidinones and their inhibitory activity against the enzyme of wild-type and mutant (K103, IRLL98, Y188L) HIV-1 strains. The representation of molecular structures of organic ligands based on continuous molecular fields can be used to build classification models of higher quality compared to conventional approaches using Carhart fragment-based descriptors, molecular fingerprints, and spectrophores.
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Dedicated to Academician of the Russian Academy of Sciences O. M. Nefedov on the occasion of his 80th birthday.
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 11, pp. 2371–2377, November, 2011.
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Karpov, P.V., Baskin, I.I., Zhokhova, N.I. et al. One-class approach: models for virtual screening of non-nucleoside HIV-1 reverse transcriptase inhibitors based on the concept of continuous molecular fields. Russ Chem Bull 60, 2418–2424 (2011). https://doi.org/10.1007/s11172-011-0372-8
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DOI: https://doi.org/10.1007/s11172-011-0372-8