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.
The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure
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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.