Establishing the foundations for a data-centric AI approach for virtual drug screening through a systematic assessment of the properties of chemical data
Allen Chong, Ser-Xian Phua, Yunzhi Xiao, Woon Yee Ng, H. Y. Li, Wilson Wen Bin 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