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
et al.
Abstract:Researchers have adopted model-centric artificial intelligence (AI) approaches in cheminformatics by using newer, more sophisticated AI methods to take advantage of growing chemical libraries. It has been shown that complex deep learning methods outperform conventional machine learning (ML) methods in QSAR and ligand-based virtual screening but such approaches generally lack explanability. Hence, instead of developing more sophisticated AI methods (i.e., pursuing a model-centric approach), we wanted to explore… Show more
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