A solvent-aware contrastive pre-training framework for protein-ligand interaction prediction reports state-of-the-art results on LBA, docking, and DUD-E benchmarks.
Reliable and accurate solution to the induced fit docking problem for protein–ligand binding,
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Contrastive Multi-Task Learning with Solvent-Aware Augmentation for Drug Discovery
A solvent-aware contrastive pre-training framework for protein-ligand interaction prediction reports state-of-the-art results on LBA, docking, and DUD-E benchmarks.