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We Need Better Benchmarks for Machine Learning in Drug Discovery

Practical Cheminformatics

Recent blog posts from Greg Landrum examined the impact of combining IC50 and Ki data from different assays. It is quite a bit more potent than the values one finds with screening hits, which typically have IC50s in the single to double-digit µM range. 200nM is an odd choice for an activity cutoff.

Drugs 94
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A PAINful itch

Molecular Design

The distinction between Type 1 and and Type 2 behaviors is an important and useful one to make from the perspective of drug discovery scientists who are making decisions as to which screening hits to take forward. The first was reported in 2014 by AstraZeneca( 16 ) and the second in 2016 by academic researchers and called Badapple.(