Collaborative research

University of Cambridge

Dr Ashraf Zarkan and Dr David Summers, Department of Genetics, University of Cambridge

Requirement

• Support finding small molecule therapies for Urinary Tract Infections to tackle Antimicrobial Resistance

Solution

• Scientists from Cresset Discovery initially performed virtual screening and suggested compounds for screening
• Continued relationship through performing in silico hit expansion experiments

Outcome

• Multiple confirmed hits
• University team secured multiple grants based on collaboration

Learn more in this case study

Watch our webinar: Discovering a novel therapy for urinary tract infections through outsourcing in-silico drug discovery

University of Newcastle, South Australia

Professor Nikola Bowden, University of Newcastle

Requirement

• The repositioning of approved drugs to explore new therapeutics for treatment-resistant high grade serous (HGS) ovarian cancer

Solution

• Scientists from Cresset Discovery initially performed virtual screening and suggested compounds for screening
• Continued relationship through performing in silico hit expansion experiments

Outcome

• Multiple confirmed hits
• University team secured multiple grants based on collaboration

From analysis of the druggable target (A) to creation of the ligand-based template for virtual screening (B) to analysis of the electrostatic potential of the ligand protein interactions (C)

Learn more in this case study

Watch our webinar: Australian program for drug repurposing for treatment resistant ovarian cancer

University of South Australia

Emeritus Professor Richard Head, Drug Discovery and Development, Clinical and Health Sciences, University of South Australia

Requirement

• To speed up cancer drug development, the Drug Discovery and Development Group at University of South Australia is using drug repurposing to identify drugs with anti-cancer activity, that are clinically approved for other disease areas

Solution

• Ligand-based virtual screening was performed against commercial databases of approximately 9,000 drugs. The results were filtered based on their regulatory status, target profile and visual analysis. A final set of 24 drug candidates were selected for biological testing

Outcome

• Cresset Discovery’s ligand-based virtual screening revealed Rilpivirine, originally developed as an anti-viral drug, as a promising repurposing candidate for use in cancer studies

a) CDKi73 X-ray PDB: 4BCI   b) refinement using EC scoring from Flare^TM   c) field point representation as the 'template' for Blaze virtual screening 

S. Islam et al., Combined In Silico and In Vitro Evidence Supporting an Aurora A Kinase Inhibitory Role of the Anti-Viral Drug Rilpivirine and an Anti-Proliferative Influence on Cancer Cells, Pharmaceuticals 2022

Learn more in this poster

Watch our webinar: The power of combining computational chemistry with experimental drug repurposing