Reactions’ Descriptors Selection and Yield Estimation Using Metaheuristic Algorithms and Voting Ensemble

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 data subsets, and better performance was achieved with the voting ensemble than other algorithms with RMSE of 6.4270 and R 2 of 0.9423. The results and deductions from this study can be readily applied in the decision-making process of chemical synthesis by saving the computational cost associated with initial descriptor selection for yield estimation. The ensemble model has also shown robust performance in its yield estimation ability and efficiency.