Welcome to AIMS Lab!
Welcome to AIMS Lab!
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About Us
About Us
The AIMS Lab (AI for Molecular Sciences) focuses on AI-driven molecular modelling, reaction optimization, and intelligent synthesis, integrating machine learning, quantum chemistry, and computational simulations to accelerate the discovery of functional molecules for biomedical applications. We develop both data-driven and physics-based approaches to accurately predict molecular structure, properties, and reactivity.
Our research emphasizes the design and development of organo-fluoroprobes for theranostic applications, alongside the development of advanced Graph Neural Network (GNN) models for molecular property prediction. These approaches enable the study of complex chemical and biomolecular systems directly from atomic-level information, supporting the development of next-generation imaging probes, sensors, and targeted therapeutic agents.
In addition, the lab integrates omics data analysis, biomarker discovery, and network pharmacology, leveraging multi-scale biological data and interaction networks to identify biomarkers and design multi-target drug candidates. By combining artificial intelligence, molecular sciences, and systems biology, the AIMS Lab aims to develop innovative solutions for precision medicine and next-generation molecular discovery.
Team Members
Team Members
Principle Investigator
Principle Investigator
Dr. Sherin DR
Assistant Professor
School of Digital Sciences
Digital University Kerala
Sherin holds a PhD in Synthetic Organic Chemistry and has over ten years of post-doctoral research experience in computational chemistry, molecular modelling, and AI-driven molecular discovery. Her research focuses on AI-enabled design of molecular probes and drug candidates, integrating machine learning, and graph-based models. She actively collaborates with interdisciplinary research teams and mentors postgraduate and doctoral students in chemistry, biotechnology, data science, and BioAI.
Research Highlights
Research Highlights
🔗 Read more: https://doi.org/10.1002/adhm.202504133
Outreach Activities
Outreach Activities
AI/ML for Chemoinformatics: From Theory to Practice
AI/ML for Chemoinformatics: From Theory to Practice
A two-day workshop titled “AI & ML for Chemoinformatics: From Theory to Practice,” was conducted on 16 and 17th January 2026 at Farook College for MSc and PhD students in Chemical Sciences.
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