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Computational Chemistry and Biology Core Facility

Rational Small Molecule Drug Design, Receptor-Ligand Interactions, and Pharmacophore Modeling

A major goal of the CCB Core is to aid in the discovery and design of novel small molecule drugs by rapidly identifying and refining promising compounds utilizing a variety of strategies, including:

  • Evaluation of quantitative structure activity relationships (QSAR) of known and potential drug candidates
  • Structure-based and fragment-based design of novel compounds
  • Virtual high-throughput screening of small molecule libraries, including all compound libraries available at the High Throughput and High Content Screening (HTS/HCS) Core Facility
  • Small molecule conformer generation and docking into flexible receptor binding sites to identify lead compounds
  • Predicted binding energy analysis to prioritize early stage screening
  • De novo evolution and R-group substitutions of small molecule scaffolds in situ to optimize potency and target specificity
  • Generation and validation of qualitative and quantitative pharmacophore models to identify structural characteristics necessary for binding.