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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.
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.
A quantitative framework for understanding how docking performance responds to methodological improvements has been lacking is developed by modeling large-scale experiments from three previously published docking campaigns, providing an objective basis for benchmarking and comparing virtual screening approaches.
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