Research & News
We tackle the most challenging frontiers in computational drug discovery, advancing the field through innovative AI architectures and groundbreaking research that transforms how medicines are discovered.
Research Papers
AI-Designed Family of Dual COX-2/mPGES-1 Inhibitors to Treat Inflammation with Greater Precision and Effectiveness
Prashant S Kharkar, Aarshit Mittal, Ranbir Singh Saluja, Shobhan Shah
Traditional COX-2 selective inhibitors face cardiovascular risks and limited efficacy. We demonstrate an AI-driven computational pipeline that compressed drug design from years to one month, generating a novel family of dual COX-2/mPGES-1 inhibitors. Our hybrid reinforcement learning-generative adversarial network (RL-GAN) explored beyond known chemical space, producing ~50,000 de novo molecules and yielding 23 high-confidence candidates with superior predicted binding affinities.
Key Contributions
- AI pipeline reduced design-to-candidate timeline from years to one month
- Generated 23 novel dual inhibitors with binding affinities exceeding rofecoxib
- Achieved >100-fold predicted selectivity over COX-1 with concurrent mPGES-1 engagement
- 92.9% of candidates structurally dissimilar to known inhibitors across 44.3 million patent records
In the News
India's Artificial Intelligence Leap: AI Platform Delivers Drug Candidates in Weeks
By Alexander Maxwell
India has taken a major step toward leadership in high-value pharmaceutical innovation. Researchers at the Institute of Chemical Technology (ICT), Mumbai, in partnership with OCSR.ai, have designed a new set of anti-inflammatory drug candidates using an entirely AI-driven process. At the heart of this breakthrough is OCSR.ai, a chemical intelligence engine featuring the world's largest database of 1.3 trillion commercially accessible small molecules.
Key Highlights
- AI-driven design of next-generation anti-inflammatory drug candidates
- Candidate discovery cycle reduced from 3 years to 3 weeks
- Patent-clean space of molecules identified for further development
- Strong potential for safer therapies addressing a $90 billion global market
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