Generating 3D Binding Molecules Using Shape-Conditioned Diffusion Models with Guidance.
Europe PMC REST API · Indexed academic record · Source published: Mon May 12 2025 00:00:00 GMT+0000 (Coordinated Universal Time) · Indexed here: Thu Oct 08 2026 09:08:05 GMT+0000 (Coordinated Universal Time)
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Drug development is a critical but notoriously resource- and time-consuming process. In this manuscript, we develop a novel generative artificial intelligence (genAI) method DiffSMol to facilitate drug development. DiffSMol generates 3D binding molecules based on the shapes of known ligands. DiffSMol encapsulates geometric details of ligand shapes within pre-trained, expressive shape embeddings an
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