Researches Computer-aided Drug Design (CaDD)

Computer-aided Drug Design (CaDD)

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The PharmacoInformatics research, an emerging focus at RCMS is devoted to the development and application of computational methodologies in the area of drug design and development. Today, computational methodologies are widely applied in many steps of the drug discovery and development; from the structural modeling of a pharmacological target to the prediction of the ligand binding affinity. However, limitations of the current technology allow only obtaining approximate representations of the complex biological phenomena that are the subject of interests in rational drug design and development.

Our group develops and applies computational methods to study molecular interaction in biological system, and used this knowledge to design molecules which modulate targets of pharmaceutical relevance, in close multidisciplinary collaboration with experimental researchers. We benefit highly from our computational resources which include high-performance computing, GPU clusters and state-of-the-art molecular modeling tools.


Dr Ishrat Jabeen

Research Area

  • Structure-and activity-based clustering​

  • In silico profiling of drug-like and lead-like properties

  • Ligand and structure-based pharmacophore modeling

  • Ligand-based quantitative SAR development

  • Homology modeling of protein structures

  • Docking and scoring

  • Molecular dynamics simulations

  • Similarity-Diversity analyses

  • ​Designing and enumerating virtual libraries

  • Virtual high-throughput screening (vHTS)

  • De novo ligand design

  • Computational prediction of ADME properties


  • 22 journals
  • 13 Conferences


01 Project worth PKR 1.23 Million

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