One-class approach: models for virtual screening of non-nucleoside HIV-1 reverse transcriptase inhibitors based on the concept of continuous molecular fields

P. V. Karpov, I. I. Baskin, N. I. Zhokhova, M. B. Nawrozkij, A. N. Zefirov, A. S. Yablokov, I. A. Novakov, N. S. Zefirov
2011 Russian chemical bulletin  
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 pyrimidino nes and their inhibitory activity against the enzyme of wild type and mutant (К103, IRLL98, Y188L) HIV 1 strains. The representation of molecular structures of organic ligands based on continuous molecular fields can be
more » ... to build classification models of higher quality com pared to conventional approaches using Carhart fragment based descriptors, molecular finger prints, and spectrophores.
doi:10.1007/s11172-011-0372-8 fatcat:jsx4c4qi5fgy7djnsnojy3s2fu