Schizophrenia is a severe mental illness whose current treatments primarily target dopamine and serotonin receptors. These drugs often cause side effects and vary in effectiveness across patients. The trace amine-associated receptor 1 (TAAR1), which modulates monoamine signaling, has emerged as a promising alternativ...
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.
Domiziana Cecchini, AkshatKumar Nigam, Ming Tang et al.· Nature Biotechnology· 1 citation
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.
Mykola V. Protopopov, Olha Semenenko, Maryna Vasylchuk et al.· npj Drug Discovery· 0 citations
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.
Olivier Mailhot, Katie L. Holland, Lu Paris et al.· ACS Central Science· 0 citations
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