Drug Discovery


Discovery of chemical structures with specified properties and toxicity profiles using generative models of machine learning is an interesting research area. This approach has led to the spectacular discovery of Halicin – one of the most potent antibiotics known today.

Our work will lead to novel chemical structures and drugs for diseases that are mostly prevalent in India and the neighbouring countries.

We anticipate requiring 4 students (2 focusing on the generative models and 2 with a chemistry/pharmaceutical background for evaluation and validation of synthesized structures) along with 2 faculty members to be able to produce a system over a year and a half that can be used to demonstrate discovery of new and useful chemical structures and be freely available to allow individual entities to rapidly search for new chemical structures


Researchers : Chanda Grover, Debargha Ganguly, Debayan Gupta