The Power of Combining Computational Chemistry with Experimental Drug Repurposing

March 22, 2023
8:00 a.m. PDT / 11:00 a.m. EDT / 15:00 GMT / 16:00 CET - Duration: 60 Minutes


Computational chemistry offers a fast and innovative approach to drug discovery and is especially powerful when used in combination with biological testing to provide a complete and reliable picture of a target system. Implementing these techniques to the concept of drug repurposing - taking existing drugs already clinically approved for their use in other disease areas and identifying those which show anti-cancer activity – offers a fast-tracked approach to cancer research, easing the strain on time and resources. 

Here, we demonstrate the power of this integrated approach through the collaboration between Cresset Discovery and the Drug Discovery and Development Group, University of South Australia. Virtual screening enabled a targeted, high-throughput evaluation of existing compounds, before the most promising molecules were progressed to further cellular studies to identify the anti-viral drug rilpivirine as displaying anti-proliferative actions in cancer cell lines. 

Key Learning Objectives:
  • Drug repurposing offers a fast-track approach to drug discovery as considerable information already exists on a drug’s pharmacology and possible toxicity. 
  • Drug repurposing has been greatly facilitated by the emergence of virtual screening, which enables high-throughput evaluation of existing compounds. 
  • Combining computational methods with cell-based studies increases the chance of success by giving a complete picture of target protein-ligand systems. 
Who Should Attend:
Research chemists and managers working in pharmaceutical and biotechnology, particularly: 
  • Medicinal Chemists
  • Computational Chemists
  • Molecular Modelers
  • Research Managers
  • Heads of Research/Chemistry/R&D/Innovation
  • Drug Discovery Project Manager
  • Bench Scientists

Brought to you by:
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Dr. Martin Slater
Director, Discovery
Cresset Discovery
Richard Head
Emeritus Professor in the Division of Clinical and Health Sciences,
University of South Australia
Catherine Dold
Health & Environment Writer,
C&EN Media Group


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