The Green Institute of Chemical Biomedical & Environmental Sciences

Sustaining Life Through Science & Innovation

Dua

Department of Computational Bioscience and Drug Discovery

Research Group

In-Silico Drug Discovery & Therapeutics Research Group

About our group

The In-Silico Drug Discovery & Therapeutics Research Group is a forward-thinking, multidisciplinary scientific hub committed to transforming the landscape of modern healthcare through computational innovation. Our mission is to harness the power of digital technologies—ranging from computational chemistry and cheminformatics to artificial intelligence and molecular dynamics to identify, optimize, and accelerate the development of next-generation therapeutic candidates. At the core of our work lies an integrated research pipeline that bridges virtual screening and predictive modeling with empirical validation. By utilizing high throughput in-silico simulations, molecular docking, pharmacokinetic profiling, and structure–activity relationship (SAR) analysis, we rapidly screen vast chemical libraries to pinpoint the most promising drug-like molecules. Once identified, these lead compounds undergo further refinement through quantum chemical calculations, machine learning–based toxicity prediction, and molecular interaction studies.

The IDDT Research Group addresses a wide spectrum of global health concerns, including antimicrobial resistance, neurodegenerative diseases, metabolic syndromes, autoimmune disorders, and oncology. Our researchers bring together expertise spanning organic synthesis, structural biology, pharmacology, medicinal chemistry, and data science, enabling us to design therapies that are not just effective, but selective, patient-tailored, and mechanistically precise.

Innovation thrives through collaboration. Partnering with universities, hospitals, startups, and pharmaceutical companies worldwide, we drive joint research, share infrastructure, and advance technology transfer to strengthen global drug discovery. The IDDT Research Group leads in computational therapeutics, shaping today’s solutions for tomorrow’s cures.

Vision

Our vision is to emerge as a premier global hub for computational drug discovery and therapeutic innovation. We strive to transform the future of healthcare by harnessing cutting-edge In-silico technologies to design next-generation medicines that are not only precise and effective but also sustainable and economically accessible. Through the integration of advanced computation, data driven methodologies, and collaborative science, we aim to redefine how therapies are developed-accelerating discovery while minimizing cost, time, and environmental impact.

Mission

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PROJECTS