First broadcast with C&EN 22nd March 2023

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.