Proprietary TCM knowledge base × Yunnan collaborative natural product library
From data to decision — redefining bioactive discovery in Chinese medicine
An end-to-end knowledge system covering formulas, compounds, targets, and activity data — the high-quality structured data foundation for AI-driven discovery.
Structured private knowledge base, continuously updated
Collaborative construction · Yunnan ethnic medicine focus
Unlike a stack of single-point tools, we built an AI Multi-Agent System (MAS): each agent plays an independent specialist role, automatically handing off tasks with zero manual intervention.
Queries the 5-layer TCM knowledge network (Formula → Herb → Compound → Target → Disease), infers candidate compounds from 65,108 compounds, and auto-prioritizes. Handoff to next agent — no manual filtering.
Receives candidate list, autonomously dispatches the molecular docking engine for batch scoring, ranks by binding free energy (ΔG), applies autonomous threshold judgment for next-stage advancement.
Autonomously runs molecular dynamics simulation, eliminates false positives "unstable in real physiological conditions" via binding stability trajectory analysis over time.
Synthesizes all three agents' outputs, traces each candidate to its original formula with centuries of use history, adds modern target mechanism interpretation — generates the complete deliverable report.
MAS Automated Pipeline: ① KG Agent (65K candidates) → ② VS Agent (Top 500) → ③ MD Agent (Top 20) → ④ Report Agent. Fully autonomous — zero manual handoffs.
From data to algorithm to delivery — an end-to-end, irreplaceable AI engine for bioactive compound discovery.
220K+ TCM compounds × 8,700 targets — comprehensive cross-scoring without blind spots.
4 AI specialist agents with zero manual intervention. From target discovery to report delivery — 100× efficiency gain.
1–2 weeks for single-target, 4–6 weeks for full multi-target analysis. Traditional methods: months to years.
Models anchored by measured activity data — not purely theoretical. Predictions ready for R&D decisions.
MAS evaluates multi-compound, multi-target cooperative effects that traditional methods cannot handle.
Quantitative candidate lists with efficacy scores, mechanism annotations, and traditional use traceability.
The real barrier is the combination of our proprietary TCM knowledge graph and integrated multi-layer analytical capability — not any single tool in isolation.
7,443 formulas · 65,108 compounds · 155,351 association pairs. A 5-layer network (Formula→Herb→Compound→Target→Disease) that partners cannot replicate internally.
Clients receive analysis results without accessing the underlying knowledge base. Our models remain independent IP — data sovereignty clear, IP boundaries locked.
Every candidate traces to a specific formula with centuries of human use. Simultaneously validated by modern target mechanism science. Double-backed, undeniable.
TCM constitution–skin phenotype mapping provides an unreplicable product narrative: Damp-Heat → elevated TEWL → soothing targets; Blood-Stasis → microcirculation → activating compounds.
TCM active compounds frequently interact with multiple targets (off-target, moonlighting, synergy). Traditional methods ignore this complexity — MAS makes it tractable.
Not a patchwork of tools — a deeply integrated system. KG + AI docking + MD + reporting, seamless 4-stage pipeline. Industry-exclusive automation.
Traditional network pharmacology navigates on a known map. Our AI engine draws a new chemical-activity space map anchored by measured data.
The Essential Leap: Traditional methods navigate on known maps. Our AI engine draws an entirely new chemical-activity space map, anchors it with measured data, scores 220K+ TCM compounds comprehensively through a multi-agent automated pipeline, and outputs quantitative candidate lists ready for R&D decisions. This is the leap from knowledge retrieval to scientific prediction.
The core advantage of natural products: multi-target network regulation — not a single pathway, but systemic biological network modulation.
Traditional Drug Paradigm
"Lock-and-key" model — single compound, single target. Limited efficacy, significant side effects, prone to resistance.
TCM Multi-Target Paradigm
Natural product cocktail effect — multiple compounds acting synergistically on multiple targets, producing 1+1 > 2 systemic therapeutic outcomes.
Multiple compounds produce additive or synergistic effects across targets — overall efficacy exceeds any single component.
Modulating entire biological networks rather than single pathways — achieving more balanced, durable intervention.
Weak multi-target inhibition achieves efficacy while significantly reducing toxicity compared to single-target strong inhibition.
Combining full-spectrum AI scoring with multi-target network pharmacology for end-to-end intelligent candidate discovery.
AI Full-Spectrum Scoring Matrix
Cosmetic R&D Applications
Core Value: Traditional methods evaluate 1 compound × 1 target at a time. Our AI multi-target engine simultaneously scores the full 220K+ compound × 8,700+ target matrix, automatically identifies optimal synergistic combinations, and compresses the discovery cycle from months to days.
AI + TCM · From Data to Decision