Docking scores and QSAR using evolved neural networks for the Pan-inhibition of wild-type and mutant PfDHFR by cycloguanil derivatives

Linear and nonlinear quantitative structure-activity relationship (QSAR) models and docking score functions were developed for dihydrofolate reductase (DHFR) inhibition by cycloguanil derivatives using small molecule descriptors derived from MOE and in silico docking energies. The best QSAR models and docking score functions were identified when using artificial neural networks optimized by evolutionary computation. The resulting models can be used to identify key descriptors for DHFR inhibition and are useful for high-throughput screening of novel drug compounds.