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Jejoong Yoo

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Aug 2026

Evaluating BioEmu-Generated Kinase Ensembles Reveals Structure Selection as the Virtual Screening Bottleneck

It is shown that prospective structure selection, rather than structure generation, represents the primary bottleneck in ensemble-based VS, highlighting an urgent need for novel structural descriptors to identify high-performing conformations.

Jaeoh Shin, K. Joo, Jejoong Yoo · 0 citations