School of Interdisciplinary Engineering & Sciences

Computational Drug Design Lab

NUST commenced the journey of drug design and development in 2012 under the leadership of Dr. Ishrat Jabeen. Following a holistic pharmacoinformatics approach, the research emphasis of Computational Drug Design Laboratory is dynamic modelling of biological systems and AI enabled diagnostics setups for personalized medicines. Since 2012, drug design and development team at NUST has been collaborating with various international research groups for the experimental validation of their proposed pipelines, protocols and products. Here are the highlights of some of the projects.

PI’s Profile

 Dr. Ishrat Jabeen has earned her PhD degree with distinction from the University of Vienna in Feb, 2012. She has started her professional career as an Assistant Professor at the Research Center for Modeling and Simulation (RCMS), NUST, Islamabad in May, 2012. In 2014, she has completed her Post Doc training from Hospital Del Mar, Barcelona. Currently, she is working as a Professor of personalized medicines at NUST. Dr. Ishrat is a pioneer of the Computational Drug Design and Development cluster at NUST. Her research emphasis is dynamic modeling of biological systems and AI enabled diagnostics setups for personalized medicines.

Projects

  1. “Probing the Lipophilic Efficiency, Ligand Efficiency and Selectivity Profiles of
    Inhibitors of Multidrug Transport Proteins"
    Funding Agency: Higher Education Commission of Pakistan
    Duration: 2012-2013
  2. “Pharmacoinformatics Approaches to Design Dual Inhibitors of Tyrosine Kinase
    Domain of IR and IGF-1R"
    Funding Agency: Higher Education Commission of Pakistan
    Duration: 2018-2021
  3. “Computational Studies of Glucose-6-Phosphate Dehydrogenase and 6-
    Phosphogluconolactonase Enzymes"
    Funding Agency: Higher Education Commission of Pakistan
    Duration: 2019-2023
  4. “Development of Tracking Protocol for the Restoration of the Habitats"
    Funding Agency: Sarena Hotel Islamabad
    Duration: 2021-2023
    Ongoing Projects
  5. “NUST Biomedical Data Bank (NBDB): A Roadmap to Personalized Medicine"
    Funding Agency: ORIC NUST
    Duration: 2024-Present
  6. “Development of Breast Cancer Recurrence (NBCR) Signature: A Way Towards
    Precision Oncology-Pathology Framework at NUST"
    Funding Agency: ORIC NUST
    Duration: 2024-Presen

Mission:

To revolutionize drug design and development through the synergistic use of advanced computational methods, AI, and our comprehensive in-house biomedical data bank by:

  1. Developing sophisticated AI-driven models and algorithms to tailor drug therapies to individual patient profiles with unparalleled accuracy.
  2. Utilizing cutting-edge computational techniques to accelerate and refine the drug discovery and development process.
  3.  Leveraging our in-house biomedical data bank to inform and optimize personalized treatment strategies based on robust, high-quality data.
  4. Developing a collaborative, multidisciplinary research environment that unites experts in AI, bioinformatics, pharmacology, clinical sciences, and data science.
  5.  Translating computational and data-driven research into practical, effective clinical applications through rigorous validation and partnership with healthcare providers.
  6. Ensuring the ethical use of AI and maintaining the highest standards of data privacy and security in all research activities.
  7. Providing comprehensive education and training to prepare the next generation of researchers and healthcare professionals in AI and data-driven personalized medicine.

Vision:

To lead the future of personalized medicine by pioneering the integration of computational methodologies, artificial intelligence, and an in-house biomedical data bank to create innovative, precise, and individualized treatments that significantly enhance patient care and outcomes.

Expertise/Capablities of Lab:

  • The Computational Drug Design Laboratory is equipped with state-of-the-art computational resources to support advanced molecular modeling, simulation, and data analysis.

  • The laboratory maintains strong collaborative relationships with clinical and research facilities for reliable data acquisition.

  • These collaborations enable experimental validation of computational findings, ensuring practical and clinically relevant outcomes.

Contact Us

Dr. Ishrat Jabeen
Room No.: SINES, NUST Campus, H-12, Islamabad
Contact No.: 5190855732
Email: [email protected]
Website: http://cdd.sines.nust.edu.pk/about