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Reactions’Descriptors Selection and Yield Estimation Using Metaheuristic Algorithms and Voting Ensemble
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作者 Olutomilayo Olayemi Petinrin Faisal Saeed +2 位作者 Xiangtao Li Fahad Ghabban Ka-Chun Wong 《Computers, Materials & Continua》 SCIE EI 2022年第3期4745-4762,共18页
Bioactive compounds in plants,which can be synthesized using N-arylationmethods such as the Buchwald-Hartwig reaction,are essential in drug discovery for their pharmacological effects.Important descriptors are necessa... Bioactive compounds in plants,which can be synthesized using N-arylationmethods 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. 展开更多
关键词 Buchwald-Hartwig reaction descriptor selection machine learning metaheuristic algorithm palladium-catalyzed cross-coupling reaction voting ensemble
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