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

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作者：
Damjan Krstajic
机构：
[1] Research Centre for Cheminformatics,
来源：
Journal of Cheminformatics | / 11卷
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摘要：
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.
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