JEDEL maps pharmacophore patterns to scalable combinatorial synthesis routes for DNA-encoded libraries, producing focused libraries that outperform baselines on 18 targets in zero-shot mode.
The pdbbind database: Collection of binding affinities for protein–ligand complexes with known three-dimensional structures.Journal of Medicinal Chemistry, 47(12): 2977–2980, 2004
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Secondary-structure-aware GNN using energy-filtered hydrogen-bond edges improves protein representation learning on standard benchmarks.
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Protein Representation Learning with Secondary-Structure and Energy-Filtered Hydrogen-Bond Graphs
Secondary-structure-aware GNN using energy-filtered hydrogen-bond edges improves protein representation learning on standard benchmarks.