Benchmark Bias and Conformational Dynamics in Allosteric Site Prediction (opens in new tab)

Allosteric site prediction plays a critical role in modern drug discovery, offering opportunities to target regulatory regions with high specificity. However, most existing computational approaches rely on static protein structures and pocket detection tools such as fpocket, thereby overlooking conformational dynamics essential for allosteric regulation. Here, we present AlloDyn, a framework that integrates static pocket descriptors with dynamic features derived from both all-atom molecular d...