ToxBench provides 8,770 AB-FEP-computed binding affinities for ERα-ligand complexes, and the proposed DualBind model learns to predict them orders of magnitude faster.
Absolute binding free energies: a quantitative approach for their calculation
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ToxBench: A Binding Affinity Prediction Benchmark with AB-FEP-Calculated Labels for Human Estrogen Receptor Alpha
ToxBench provides 8,770 AB-FEP-computed binding affinities for ERα-ligand complexes, and the proposed DualBind model learns to predict them orders of magnitude faster.