Geometric Classification of TCM Formulas via Lo-Shu Q_LTE Scores from Real Crystallographic PDB Structures: Yin-Yang Partition and ChEMBL Validation

We apply the Lo-Shu Local Transition Energy (Q_LTE) 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, Q_LTE<5.5, n=16) vs. HPA/immune/metabolic targets (Yang zone, Q_LTE>5.5, 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.