We Need Better Benchmarks for Machine Learning in Drug Discovery
Practical Cheminformatics
AUGUST 3, 2023
Recent blog posts from Greg Landrum examined the impact of combining IC50 and Ki data from different assays. While Greg found that combining data from Ki assays is sometimes acceptable, the situation with IC50 data was more dire. For example, the widely used MoleculeNet BACE dataset was collected from 55 papers.
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