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About the Project

Delivery of therapeutic agents into the brain is a major challenge in central nervous system drug development. The blood–brain barrier (BBB) prevents access of biotherapeutics to their targets in the central nervous system and, therefore, prohibits the effective treatment of many neurological disorders (such as Parkinson’s disease, Alzheimer’s disease, and brain tumours etc.). To find blood–brain barrier peptides that could target therapeutics to the brain, we proposed to develop an in-silico model based on advanced machine learning techniques and biomolecular simulations. Also, we will shed light on the mechanism of penetration of BBB peptide using simulation.

Research Problems/questions:

  1. Develop an efficient machine learning model for the prediction of blood-brain barrier penetrating peptide.
  2. De novo design of the blood-brain barrier penetrating peptide to accelerate drug discovery using deep generative model.
  3. Investigate the penetration mechanism of BBB peptides and correlated its activity with conformational dynamics using molecular dynamics simulations
Department and Campus

Center for Computational Engineering and Networking (CEN), School of Engineering, Coimbatore Campus

Skillsets Preferred from Applicants

The successful PhD candidate must have a passion for computational research and knowledge in machine learning, deep learning, and python and PyTorch programming. B-Tech or M-Tech / MSc in computer science / bioinformatics / biotechnology / computational engineering / computational science is required.

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