<ul><li>PharmaDiff is a pharmacophore-conditioned diffusion model for 3D molecular generation developed to aid in de novo drug design.</li><li>It integrates an atom-based representation of the 3D pharmacophore into the generative process, allowing precise generation of 3D molecular graphs matching predefined pharmacophore hypotheses.</li><li>PharmaDiff outperforms ligand-based drug design methods in matching 3D pharmacophore constraints and achieves higher docking scores in structure-based drug design across various proteins.</li><li>This model provides a powerful and flexible framework for rational drug design by combining pharmacophore modeling with 3D generative techniques.</li></ul>

Pharmacophore-Conditioned Diffusion Model for Ligand-Based De Novo Drug Design

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