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Found 4 papers, 1 papers with code
Deep Lead Optimization: Leveraging Generative AI for Structural Modification
Through this lens, de novo design can incorporate strategies from lead optimization to address the challenge of generating hard-to-synthesize molecules; inversely, lead optimization can benefit from the innovations in de novo design by approaching it as a task of generating molecules conditioned on certain substructures.
Deep Geometry Handling and Fragment-wise Molecular 3D Graph Generation
Most earlier 3D structure-based molecular generation approaches follow an atom-wise paradigm, incrementally adding atoms to a partially built molecular fragment within protein pockets.
Delete: Deep Lead Optimization Enveloped in Protein Pocket through Unified Deleting Strategies and a Structure-aware Network
Drug discovery is a highly complicated process, and it is unfeasible to fully commit it to the recently developed molecular generation methods.
Highly accurate and efficient deep learning paradigm for full-atom protein loop modeling with KarmaLoop
Protein loop modeling is the most challenging yet highly non-trivial task in protein structure prediction.
