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shape-based-design

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Islamomar-1 / ShapePharm3D

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3D pharmacophore-conditioned molecular diffusion with an E(3)-equivariant EGNN backbone. Generates shape-complementary, drug-like molecules conditioned on pharmacophore point clouds and PMI/SSD shape descriptors. Inspired by ShEPhERD (Adams et al., ICLR Oral 2025). PyTorch · e3nn · RDKit.

deep-learningcheminformaticspytorchcomputational-chemistrydrug-discoveryrdkitmolecular-designgenerative-modelspharmacophoregeometric-deep-learninggraph-neural-networksdiffusion-modelsmolecular-generationegnne3nnequivariant-neural-networks3d-moleculesshape-based-designscaffold-hoppingbioisostere
  • Updated Jun 29, 2026

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