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Poster
in
Workshop: NeurIPS 2024 Workshop: Machine Learning and the Physical Sciences

SE(3) Equivariant Topologies for Structure-based Drug Discovery

Alvaro Prat · Roy Tal Dew · Hisham Aty · Aurimas Pabrinkis · Orestis Bastas · Tanya Paquet · Gintautas Kamuntavicius · Roy Tal


Abstract:

Modeling protein-ligand binding is challenging, with methods ranging from physics-based approaches to deep learning. We introduce Protein-Ligand Equivariant Transformer (ProLET), a model based on SE(3) equivariant geometric deep learning, which outperforms existing methods in binding affinity prediction and pose estimation, excelling on numerous benchmarks. ProLET stands as a powerful and adaptive resource, addressing critical stages of drug discovery including lead optimization and hit identification. Our approach marks a step forward towards targeted and accelerated development of therapeutics.

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