All-Assay-Max2 pQSAR: Activity predictions as accurate as 4-concentration IC50s for 8,558 Novartis assays
Éric Martin, Valery R. Polyakov, Xiang‐Wei Zhu, Li Tian, Prasenjit K. Mukherjee, Xin Liu
The paper introduces All-Assay-Max2 pQSAR, a multi-task machine learning method that achieves IC50 prediction accuracy comparable to 4-concentration experiments across 8,558 Novartis assays.
Journal of Chemical Information and Modeling · Sep 13, 2019Peer-reviewedBioinformatics