Protein Binding and Biotransformation Dynamics
Albumin Binding Site Predictions
Dual Binding Analysis
The Spirographic AI system includes dual binding prediction across a 639-drug validation set, 42 of which (6.6%) are known dual binders occupying multiple albumin sites simultaneously — including warfarin. Validated at 85.4% sensitivity and 72.0% overall accuracy, the system provides displacement risk assessment and drug-drug interaction screening unavailable in any competing platform — with particular value for polypharmacy management and critical care dosing where competitive albumin binding significantly impacts free drug concentrations and therapeutic outcomes.
Cytochrome P450 99.4% Accuracy across 8 Isoforms
The Spirographic AI CYP450 Isoform Screening System delivers world-class accuracy with 99.4% precision across eight major cytochrome P450 enzymes, successfully identifying drug substrates for CYP1A2, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, and CYP3A4 from molecular structure alone. With 100% specificity and zero false positives across 784 predictions, the system provides pharmaceutical companies with unparalleled confidence in drug-drug interaction screening, personalized dosing strategies, and regulatory submissions. Our comprehensive validation on 98 drugs demonstrates perfect negative control recognition for non-CYP metabolized compounds, ensuring accurate identification of alternative clearance pathways. This industry-leading performance enables precise clinical decision support, reduces late-stage development failures, and accelerates drug approval timelines through reliable ADME profiling.
CYP450 Metabolite Prediction Engine
Spirographic AI predicts specific metabolite structures formed by cytochrome P450 enzymes directly from molecular structure, achieving 87.5% accuracy across 17 reaction types including hydroxylation, demethylation, oxidation, and specialized biotransformations. The system identifies exact enzymatic modification sites and generates precise metabolite structures for six major CYP450 isoforms, supported by crystal structure data.
87% of drugs in the validation set achieved perfect metabolite prediction. For pharmaceutical development teams, this translates to early identification of reactive metabolite formation, targeted optimization of metabolic stability, and characterization of bioactivation pathways before synthesis begins — substantially reducing development costs and accelerating time to market.
No commercially available platform currently provides this combination of splice site identification, quantitative yield prediction across multiple metabolites, and isoform-specific coverage from SMILES input alone. Logan AI delivers first-in-class metabolic fate prediction as a standard output.