EDMolGPT generates molecules from low-resolution electron density for de novo structure-based drug design, claiming better performance than pocket-based methods on 101 targets.
However, directly sampling discretized 3D coordinatesbvi m from the entire spatial domain often results in unrealistic or geometrically distorted molecular structures
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From Holo Pockets to Electron Density: GPT-style Drug Design with Density
EDMolGPT generates molecules from low-resolution electron density for de novo structure-based drug design, claiming better performance than pocket-based methods on 101 targets.