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Benchmarking Generated Poses: How Rational is Structure-based Drug Design with Generative Models?
Deep generative models for structure-based drug design (SBDD), where molecule generation is conditioned on a 3D protein pocket, have received considerable interest in recent years.
Structure-based Drug Design with Equivariant Diffusion Models
Structure-based drug design (SBDD) aims to design small-molecule ligands that bind with high affinity and specificity to pre-determined protein targets.
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