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
Computational screening of giga-scale chemical spaces opens a cost-effective path to high-quality hit identification, providing entry points for drug discovery. As these on-demand spaces grow and successful applications multiply, rigorous blind benchmarks like CACHE Challenges provide important performance metrics for...
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
We use cookies to run the site and, with your consent, for analytics and to show ads.
See our Cookie Policy.
