Establishing the foundations for a data-centric AI approach for virtual drug screening through a systematic assessment of the properties of chemical data
A. Chong, S.-X. Phua, Y. Xiao, W. Y. Ng, H. Y. Li, W. W. B. Goh
This paper demonstrates that conventional ML can achieve high accuracy in virtual screening with proper data and representation, outperforming deep learning methods.
bioRxiv · Mar 28, 2024 · PreprintCancer Biology