3D Molecular Intelligence: Accelerating Drug

3D Molecular Intelligence: Accelerating Drug Discovery through Predictive Analytics

The Impact: This project addresses a critical bottleneck in pharmaceutical research: determining molecular solubility (logS). By replacing slow, expensive lab tests with high-precision machine learning, this system enables scientists to screen thousands of compounds in seconds, significantly reducing the cost and time required to bring new life-saving drugs to market.

Drastic Cost Reduction: The predictive pipeline reduces early-stage experimental screening costs by 70–90%, allowing research teams to focus resources on the most promising drug candidates.

High-Precision Forecasting: Utilizing a hybrid 3D feature engineering approach, the system achieves a remarkable 91.3% accuracy (R² score) in predicting solubility, providing a highly reliable alternative to physical testing.

Accelerated R&D Cycles: By automating the identification of viable molecules, the tool dramatically shortens the "hit-to-lead" time in pharma and materials science, getting products to market faster.

Empowering Researchers: I deployed a professional Streamlit dashboard featuring an interactive 3D molecular viewer. This allows non-technical chemists to visualize complex structures and make data-driven decisions without needing to write a single line of code