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Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization
Generating ligand molecules for specific protein targets, known as structure-based drug design, is a fundamental problem in therapeutics development and biological discovery. -
CrossDocked2020
Structure-based drug design (SBDD), which can be formulated as generating 3D molecules conditioned on protein pockets, is an important and challenging task in drug discovery. -
AUTODIFF: Autoregressive Diffusion Modeling for Structure-based Drug Design
Structure-based drug design (SBDD), which aims to generate molecules that can bind tightly to the target protein, is an essential problem in drug discovery, and previous...
