Discovery CRO
Computational chemistry capabilities
A unique perspective to advance your drug discovery project performance
Customers come to us for our expertise in applying the best techniques that will generate an information stream around their small molecule design project, giving insights to accelerate your assets through the pipeline.
Our dedicated team of molecular modelers apply their expert insight and experience in medicinal and computational chemistry to interpret and elucidate data, to help you fully understand the chemical system.
We help you reach your next milestone faster and more cost-effectively through our extensive small molecule discovery capabilities including:
- Hit finding, lead generation and optimization
- Creating, broadening and protecting IP
- Task-driven modeling activities
- Accelerating the commercialization of assets
The following are examples of the intelligent computational approaches at the heart of our offering to ensure you reach your goal
Protein-centric solutions
- Virtual screening
- Model structures of novel biological targets
- Conduct ligand-protein docking
- Deducing ligand-protein interactions
- Streamline optimization
- Identify new chemical series
- Homology modeling
- Protein preparation
- Understand protein conformations with molecular dynamics
- The business case for specialist modelers running your FEP calculations
- Identify and avoid problematic active sites
- Identifying allosteric pockets
Tailored solutions
Cresset Discovery case studies
- Innovative 3D clustering method created to deliver diverse fragment libraries
- Novel seed treatment discovered and patented
- Orotomides, a new class of DHODH targeting anti-fungal drugs
- Customer IP position broadened and protected with scaffold hopping
- Discovering a novel therapy for urinary tract infections through outsourcing in-silico drug discovery
- Identifying promising inhibitors against epilepsy using virtual screening
- Identifying novel hits across multiple chemotypes using virtual screening
- Free Energy calculations & bioisosteric replacement studies for identification of potential inhibitors of SARS-CoV-2 Mpro cystein protease
- Fast-tracking drug repurposing research with virtual screening solutions
- Prioritization of new molecule design using QSAR models - 2D- and 3D-QSAR studies on SARS-CoV-2 Mpro inhibitors
Testimonials from Cresset Discovery customers
Working closely with the Cresset Discovery team we aimed to identify a putative binding pose for a lead series in published PDB coordinates that was not only consistent with the kinetically deduced MOA but explained the established SAR as well. The furnished results were able to satisfy these goals and then be applied prophetically for ligand design purposes.
Twentyeight-Seven Therapeutics, USA
We sought the scientific expertise within the Cresset Discovery team to utilize their novel field and shape-based virtual screening methods in Blaze™, and their proprietary Electrostatic Complementarity™ technique to help identify a backup series for our target effectively and efficiently. Ultimately we identified 9 novel chemotypes that were clearly distinct to those arising from docking and pharmacophore virtual screening approaches, which was an exciting outcome for us.
Dr Zara Sands, Head of CADD and Informatics, Confo Therapeutics, Belgium
Through the work presented to us I was particularly impressed with the data management and visualization within Forge, so the next step was for us to use it in-house. We will use Forge alongside our continuing consulting work with Cresset to aid in the development of our understanding of the SAR and design of future antifungal agents.
Dr Graham Sibley, Head of Chemistry, F2G, UK
We really like the powerful combination of excellent software tools and molecular design expertise which we get from working with Cresset.
Dr Graham Sibley, Head of Chemistry, F2G, UK
Cresset is a valuable partner in our drug discovery programs. Their deep knowledge of computational chemistry and its application to drug discovery is enabling us to progress multiple projects across a wide range of target classes very quickly and cost-effectively. Cresset has consistently delivered insightful support to our drug discovery efforts. In our experience, their knowledge, responsiveness and collaborative approach have set them apart from their competitors.
CEO, Pharmaceutical company, UK
Cresset Discovery’s computational experience and high standard of scientific support is ideally suited to help drive the next stage of this project.
Dr Richard Boyce, Senior Director of Research at PhoreMost