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We Need Better Benchmarks for Machine Learning in Drug Discovery

Practical Cheminformatics

In a 2022 review by Haddad of the CNS penetration of antibiotics, the percentage of Ceftriaxone in CSF relative to plasma varied between 0.5 Initially, I would recommend aqueous solubility, membrane permeability, in vitro metabolic stability, and biochemical assays.

Drugs 97