We apply the Lo-Shu Local Transition Energy (QLTE) score — computed from real crystallographic phi/psi dihedral angles of 41 protein targets — to classify 8 classical TCM formulas across 6 therapeutic mechanisms. A spontaneous Yin-Yang geometric partition emerges from crystallographic data alone: Huoxue/blood-activating targets (Yin zone, QLTE5. 5, n=25), with Mann-Whitney U p=1. 62e-5, Cohen d=-5. 1. Formula-level discrimination is significant for Huoxue formulas (Xuefu Zhuyu Tang: p=0. 026, d=-1. 44; Buyang Huanwu Tang: p=0. 018, d=-1. 55). Independent validation against 20 ChEMBL experimental binding datasets shows Spearman rho=0. 456 (p=0. 044). All 41 PDB structures, 54 compounds (PubChem SMILES), and 20 ChEMBL binding records are included.
Yao-Kai Kao (Sun,) studied this question.