Journal of chemical information and modelingDrug DiscoveryDrug EvaluationPreclinical
Conformal Selection for Efficient and Accurate Compound Screening in Drug Discovery.
Tian Bai, Peng Tang, Yuting Xu, Vladimir Svetnik, Bingjia Yang, Abbas Khalili, Xiang Yu, Archer Y Yang
Published: 202510.1021/acs.jcim.5c01633
Abstract
Reliable compound screening is fundamental to drug discovery, yet the process remains undermined by lack of robust risk controls of false compound selection or omission in current methods. To address these challenges, we introduced conformal selectio…
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