arXiv:2606.06717v1 Announce Type: new Abstract: While generative AI models have demonstrated remarkable success in structure-based drug design, they predominantly rely on deep binding pockets and struggle to sample effective ligands for challenging low-pocketability targets, such as the historically "undruggable" oncology targets KRAS and MYC. To address this gap, we introduce ShallowBench, a strictly curated benchmark of 5,780 shallow-pocket targets extracted from CrossDocked2020. By computing the difference between an Alpha Shape "lid" volume and the underlying protein atom voxel volume, we

Source: arXiv cs.LG — read the full report at the original publisher.

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