TOXIQ

💊 ToxIQ — AI-Powered Toxicity Prediction Platform 🚀 About the Project 🌟 Inspiration

Drug discovery is a long, expensive, and failure-prone process. Nearly 90% of drug candidates fail, often due to toxicity detected too late in development. This inefficiency leads to massive financial losses and delays in delivering life-saving treatments.

We were inspired to build a system that could identify toxicity risks early, helping researchers make faster and smarter decisions before investing in costly laboratory testing.

🧠 What We Learned

Through building ToxIQ, we explored multiple domains:

Fundamentals of drug discovery and toxicity (ADMET) Molecular representation using SMILES and chemical fingerprints Machine learning techniques for classification and evaluation Importance of explainable AI (SHAP) in scientific applications Integrating multiple data sources and APIs into a unified system Designing a user-friendly interface for complex scientific data 🛠️ How We Built It

ToxIQ is a full-stack platform combining AI, cheminformatics, and modern web technologies:

🔬 Backend Built using Python and FastAPI Molecular processing using RDKit Machine learning models trained on toxicity datasets SHAP used for explainability 🧠 AI/ML Pipeline Molecules converted into numerical features using fingerprints and descriptors Models trained to predict toxicity across multiple biological pathways Performance evaluated using ROC-AUC 🌐 Frontend Built with React and modern UI libraries Interactive dashboards for visualization 2D/3D molecule rendering Chatbot interface for querying molecule data 🔗 Data Integration Real-time data fetched from public scientific databases like PubChem ⚠️ Challenges We Faced Data Imbalance Toxic samples are rare, making model training challenging Interpreting Results Translating complex model outputs into meaningful insights for users UI Complexity Designing an interface that is both powerful and easy to understand Integration of Multiple Systems Combining AI predictions, APIs, and visualization smoothly Performance Optimization Ensuring fast response time despite complex computations 🎯 Our Goal

To transform drug discovery by making toxicity prediction:

⚡ Faster 💰 More cost-effective 🧠 More interpretable

Built With

• python
• xgboost