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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. Most pharmaceutical compounds tend to have solubilities somewhere between 1 and 500 µM. Many have suggested that pharmaceutical companies should open more of their data to the community.

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. It's now time to examine what SYI has to to say and singlet oxygen is as good a place as any to start from.