Class imbalance learning with Bayesian optimization applied in drug discovery

Machine intelligence (MI), including machine learning and deep learning, have been regarded as promising methods to reduce the prohibitively high cost of drug development. However, a dilemma within MI has limited its wide application: machine learning models are easier to interpret but yield worse predictive performance than deep learning models. Therefore, we propose a pipeline called Class Imbalance Learning with Bayesian Optimization (CILBO) to improve the performance of machine learning models in drug discovery. To demonstrate the efficacy of the CILBO pipeline, we developed an example model to predict antibacterial candidates. Comparison of the antibacterial prediction performance between our model and a well-known deep learning model published by Stokes et al. suggests that our model can perform as well as the deep learning model in drug activity prediction. The CILBO pipeline we propose provides a simple, alternative approach to accelerate preliminary screenings and decrease the cost of drug discovery.