ShallowBench: Benchmarking Generative Drug Design Models on Shallow-Pocket Targets

In three linesShallowBench is a benchmark of 5,780 shallow-pocket protein targets extracted from CrossDocked2020, designed to evaluate generative drug design models on challenging targets like KRAS and MYC. Current models show weaker predicted binding affinity on low-concavity interfaces, revealing the need for new architectural innovations and loss functions.

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