AI-enhanced adaptive virtual screening of large libraries for ligand discovery.
Europe PMC REST API · Indexed academic record · Source published: Tue Sep 01 2026 00:00:00 GMT+0000 (Coordinated Universal Time) · Indexed here: Thu Oct 08 2026 09:08:43 GMT+0000 (Coordinated Universal Time)
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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) method development. AdaptiveFlow provides a screening-ready version of the Enamine RE
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