Article

Transfer learning across molecular graphs for predicting protein-ligand affinities and their changes upon mutations

2025-07-22

Abstract excerpt

Predicting protein-ligand binding affinity and mutation-induced affinity changes (ΔΔ G ) remains challenging due to limited data and complex interaction mechanisms. Here we present DDMuffin, a deep learning framework that integrates structural, sequence, and interaction graph features, employing transfer learning and stringent dataset partitioning to achieve reliable generalization. DDMuffin demonstrates strong p...

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Literature Corpus work: e6aa31ad-e3b9-5213-8352-b53b5a5411ab
DOI: 10.1101/2025.07.19.665665

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