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...
Ultralarge virtual screenings (ULVSs) evaluate billions of molecules for drug discovery but face cost, flexibility and scalability limits. We introduce AdaptiveFlow, an open-source platform that makes ULVSs more accessible, scalable and efficient and supports artificial intelligence (AI) and machine learning (ML) metho...
Domiziana Cecchini, AkshatKumar Nigam, Ming Tang et al.· Nature Biotechnology· 1 citation
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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