Olutomilayo Olayemi Petinrin1, Faisal Saeed2, Xiangtao Li1, Fahad Ghabban2, Ka-Chun Wong1,3,*
CMC-Computers, Materials & Continua, Vol.70, No.3, pp. 4745-4762, 2022, DOI:10.32604/cmc.2022.020523
Abstract Bioactive compounds in plants, which can be synthesized using N-arylation methods such as the Buchwald-Hartwig reaction, are essential in drug discovery for their pharmacological effects. Important descriptors are necessary for the estimation of yields in these reactions. This study explores ten metaheuristic algorithms for descriptor selection and model a voting ensemble for evaluation. The algorithms were evaluated based on computational time and the number of selected descriptors. Analyses show that robust performance is obtained with more descriptors, compared to cases where fewer descriptors are selected. The essential descriptor was deduced based on the frequency of occurrence within the 50 extracted… More >
Login
Register
