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Fourteen TAAR1 agonists emerge with high brain exposure and potencies, with one compound showing potency comparable to the investigational drug ulotaront and two compounds exhibiting even greater potency, at levels sufficient for behavioral studies.
AdaptiveFlow enables drug discovery at unprecedented scale and supports the development of AI-driven methods, and identifies nanomolar inhibitors of two disease-relevant targets, ferroptosis suppressor protein 1 and poly(ADP-ribose) polymerase 1.
The first application of the V-SYNTHES2 synthon-based screening approach to the 173-billion-compound Enamine xREAL Space is reported, demonstrating near-linear computational scaling with only a 10–15% increase in cost relative to the 11-billion-compound REAL Space.
A similarity-based prioritization approach, ChemSTEP, is introduced, and the effective size of a library treated by any prioritization algorithm, Neff is defined, which suggests trillion-molecule libraries might be in reach with this approach.
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