Molecular Design of Novel Herbicide and Insecticide Seed Compounds with Machine Learning

Pesticides are widely used to improve crop productivity by eliminating weeds and pests. Conventional pesticide development involves synthesizing compounds, testing their activities, and studying their effects on the ecosystem. However, as pesticide discovery has an extremely low success rate, many compounds must be synthesized and tested. To overcome the high human, financial, and time costs of this process, machine learning is attracting increasing attention. In this study, we used machine learning for the molecular design of novel seed compounds for herbicides and insecticides. Classification models were constructed by using compounds that had been tested as herbicides and insecticides, and an inverse analysis of the constructed models was conducted. In the molecular design of herbicides, we proposed 186 new samples as herbicides using ensemble learning and a method for expressing explanatory variables that consider the relationships among eight weed species. For the molecular design of insecticides, we used undersampling and ensemble learning for the analysis of unbalanced data. Based on approximately 340,000 compounds, 12 potential insecticides were proposed, of which 2 exhibited actual activity when tested. These results demonstrate the potential of the developed machine-learning method for rapidly identifying novel herbicides and insecticides.