BBBP-Atlas: Unified Interpretable Modeling of Blood–Brain Barrier Permeability across Small Molecules and Peptides
BBBP-Atlas is proposed, a structure-aware BBB permeability prediction model designed for unified modeling of small molecules and peptides with the first cross-modal dataset OmniBBBP, which offers a versatile and cross-modal approach for single-compound prediction, batch screening, and dataset exploration for CNS drug discovery.
Xin Shen, Qun Su, Hao Luo et al.
· bioRxiv · 0 citations