We Need Better Benchmarks for Machine Learning in Drug Discovery
Practical Cheminformatics
AUGUST 3, 2023
The ability of a compound to enter the CNS can also be facilitated or hindered by certain disease states. Initially, I would recommend aqueous solubility, membrane permeability, in vitro metabolic stability, and biochemical assays. Focus benchmarking efforts on simple, robust, relevant, clearly defined endpoints.
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