Qualitative and Quantitative Prediction of Blood-Brain Barrier Permeability of Chemicals via an SE(3)-Transformer-Based Model with LLM-Assisted Explanation.
The blood-brain barrier (BBB) regulates the entry of chemicals into the central nervous system, and contaminants with high permeability can accumulate in the brain, posing neurotoxicity risks. Given the urgent need for high-throughput neurotoxicity assessment, this study proposes a multifeature fusion framework for ide...