IIT Madras, Ohio State university develops AI framework to aid discovery of next-generation drugs

New Delhi, Nov 3 (PTI) Researchers from the Indian Institute of Technology (IIT), IT Madras and Ohio State University, US, have developed a breakthrough AI framework that can rapidly generate drug-like molecules that are easier to synthesise in real-world laboratory settings, according to officials.

The system promises to significantly cut down the early-stage timelines of drug development — currently a billion-dollar, decade-long process — and could play a crucial role in addressing drug resistance in cancer and infectious diseases.

The new Artificial Intelligence (AI) framework, called Policy-guided Unbiased Representations (PURE) for Structure-Constrained Molecular Generation (SCMG), stands apart from existing molecule-generation AI tools that rely on rigid scoring mechanisms or statistical optimisation, the officials said.

The findings were published in the reputed, peer-reviewed Journal of Cheminformatics, an open-access research on how computational methods, data science, and machine learning are used to analyse and design chemical systems.

PURE was evaluated on widely accepted molecule-generation benchmarks, including QED (drug-likeness), DRD2 (dopamine receptor activity) and solubility tests. The researchers claim that it delivered higher diversity and novelty in generated molecules and generated possible synthetic routes without ever being trained on those specific scoring metrics.

This makes PURE a general-purpose AI engine for molecular discovery, capable of working across multiple disease and property objectives using a single trained model.

"Artificial intelligence is increasingly reshaping how we think about discovery itself, and drug design offers a compelling example of that transformation. What’s unique about PURE is the way it uses reinforcement learning, not just to optimise specific metrics, but to learn how molecules transform," said B Ravindran, Head, Wadhwani School of Data Science and AI (WSAI), IIT Madras.

"By treating chemical design as a sequence of actions guided by real reaction rules, PURE moves us closer to AI systems that can reason through synthesis steps much like a chemist would," Ravindran said. PTI GJS HIG