NatmolAI™ is a natural-molecule discovery and optimization AI platform that pinpoints, designs, and refines nature-derived small-molecule candidates directly from a target sequence or pathway signature. Drawing on an 800-thousand–compound curated natural-product library and multi-objective optimization models, the engine delivers high-confidence hit lists in as little as a few hours and experimentally validated leads within a month. Milestone success is typically achieved with wet-lab testing of only a few dozen priority compounds across two to three design iterations.
800K+ Natural Molecule Database Screening
Target-Based Natural Binder Identification
Source Origin Tracking & Availability
Structure-Activity Relationship Analysis
Natural Product Similarity Search
Natural Molecule ADME Enhancement
Bioavailability Improvement
Metabolic Stability Optimization
Natural Scaffold Modification
Biosynthetic Pathway Analysis
Natural Product Repurposing Discovery
Multi-Target Activity Prediction
Traditional Medicine Data Mining
Cross-Indication Potential Assessment
Synergistic Combination Identification
Natural Binding Affinity Prediction
Selectivity Profile Optimization
Protein-Natural Molecule Docking
Mechanism of Action Elucidation
| Strategy | How it works | When to choose it |
|---|---|---|
| Natural-molecule virtual screening | Screens an 800 K-plus curated natural-product database to identify binders to your target; provides botanical or microbial source and availability. | No lead compounds yet or need new nature-derived chemical space. |
| Pharmacological optimisation | AI proposes scaffold edits or biosynthetic-pathway tweaks to enhance ADME, bioavailability and metabolic stability while retaining natural character. | A natural hit requires a better developability profile. |
| Drug repurposing | Mines traditional-medicine data and multi-target activity to uncover new indications or synergistic combinations for known natural products. | You want additional therapeutic or nutraceutical uses for an existing natural asset. |
| Target analysis & selectivity profiling | Predicts binding affinity, selectivity and mechanism via docking and SAR models. | Use throughout the project to guide efficacy optimisation and early safety de-risking. |
NatmolAI™ typically delivers an initial ranked hit list within days to a couple of weeks, thanks to high‑throughput virtual screening. Wet‑lab confirmation, if included, adds approximately 1–2 additional weeks. Exact timelines are defined per project and depend on assay readiness.
Yes. NatmolAI™ leverages natural scaffolds that historically show lower toxicity and better human tolerability than many fully synthetic chemotypes.
No. Ainnocence’s discovery platform is a proprietary, sequence-based AI system developed entirely in-house. By working directly from primary sequence data, it eliminates the need for external 3-D structure-prediction software and other open-source packages. Instead, our technology performs ultra-high-throughput virtual screening and multi-objective optimisation, evaluating up to 10¹⁰ candidates within hours to days—giving our partners capabilities that off-the-shelf tools cannot match.
