Combining crystallographic and binding affinity data towards a novel dataset of small molecule overlays.

J Comput Aided Mol Des · 2024 · PMC11618164 · PMID 39630291

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a clear trendno p-value reported

The advances in the design of benchmark datasets, especially the publications of PharmBench and the AZ dataset, show a clear trend towards data refinement by (automated) filtering protocols and the impact of public availability on the usage of a dataset.

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