Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery

01/21/2020

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by   Damjan Krstajic, et al.

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Recently Bosc et al. (J Cheminform 11(1): 4, 2019), published an article describing a case study that directly compares conformal predictions with traditional QSAR methods for large-scale predictions of target-ligand binding. We consider this study to be very important. Unfortunately, we have found several issues in the authors' approach as well as in the presentation of their findings.