"pharmacophore similarity" Papers

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ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design

Keir Adams, Kento Abeywardane, Jenna Fromer et al.

ICLR 2025arXiv:2411.04130
8
citations

Template-Guided 3D Molecular Pose Generation via Flow Matching and Differentiable Optimization

Noémie Bergues, Arthur Carré, Paul Join-Lambert et al.

NEURIPS 2025arXiv:2506.06305
2
citations