Viral RNA-dependent RNA Polymerases (RdRPs) Targeted Library (1259 compounds) with predicted activity against viral RdRPs is offered. It has been carefully designed using machine learning (artificial neural networks and Bayesian statistics
Otava Research Institute group offers Viral RNA-dependent RNA Polymerases (RdRPs) Targeted Library (1259 compounds) with predicted activity against viral RdRPs. RNA-dependent RNA polymerase (RdRP, RDR or RNA replicase) is an catalyst of the replication of RNA from an RNA template. RdRPs are important targets for antiviral drug development. 1706 compounds with known activity against RdRP viruses (different strains of hepatitis C virus, hepatitis GB virus, influenza A virus, influenza B virus and human poliovirus 1) were randomly divided into two equal groups.
Each group had equal amounts of active and inactive compounds and was used as a training and test kit. We used a number of different molecular descriptors - topological descriptors, fingerprints, molecular weight, the number of acceptors and donors of hydrogen, the number of rings, the number of rotating bonds, LogP, PSA and others. Test kits were used to validate all variants. The best compounds selected by machine learning methods are visually analyzed. The use of 14 different artificial neural networks and models should increase the number of active compounds detected during screening.