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Title: GitHub - LigandPro/shepherd: Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oral] · GitHub

Open Graph Title: GitHub - LigandPro/shepherd: Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oral]

X Title: GitHub - LigandPro/shepherd: Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oral]

Description: Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oral] - LigandPro/shepherd

Open Graph Description: Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oral] - LigandPro/shepherd

X Description: Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oral] - LigandPro/shepherd

Opengraph URL: https://github.com/LigandPro/shepherd

X: @github

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ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug designhttps://arxiv.org/abs/2411.04130
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