Many research managers have been successfully using Cresset’s software products for several years. We recognize that the challenges of running a research team are different from those faced by molecular modelers, and we therefore design applications that are easy to use, yet retaining flexibility and the option to tailor and customize behavior. We provide a single application suite for use by research managers and medicinal chemists, together with powerful capabilities in the hands of a computational expert.
It is hard to balance the need to increase the throughput and efficiency of drug discovery with bringing innovative new chemistry forward. Keeping a team active is simple, but having them consistently synthesizing and testing sets of informative and active novel compounds is very difficult.
We can help you to answer the following questions:
How can I improve the innovation and diversity in our leads?
We all know that molecules with very different 2D structures can elicit the same biological action but that small changes, even in a single chemical substituent (e.g. a methyl to ethyl group switch), can cause massive shifts in the activity and toxicity of molecules. Field based tools help your chemists to navigate through the properties of molecules rather than focusing on structure to provide deeper insight and innovation throughout the drug discovery cycle.
blazeV10 and sparkV10 provide your team with suggestions of non-obvious, structurally diverse chemical scaffolds or substituents. These will enable them to choose innovative drug-like scaffolds when switching chemotypes or moving to a new lead series in the event of encountering a dead-end.
How can I get my chemists making more informative leads?
Using sparkV10 your chemists can explore new molecules with sections of your target molecule that may have IP, ADME or toxicity issues replaced by bioisosteres. All suggestions returned by sparkV10 will have very similar fields and therefore similar biological properties and activity. Your chemists can then select their next synthesis on the basis that the compound is predicted to have the desired activity and physico-chemical properties and may have either an innovative scaffold or substituents or both.
How can I do hit discovery and lead expansion work when I don’t have a target structure?
torchV10 and forgeV10 give your chemists deeper understanding of the SAR and likely binding of active molecules to a target even when a 3D structure is not available. They can use this to gain insight into which parts of the molecules are contributing to the compounds’ activities, ADME and toxicity properties. torchV10 can be used to compare competitor and/or novel designed structures to the forgeV10 results to fine-tune the right mix of activity and properties that you need with fewer syntheses.
How do I design a focused library with maximum relevance to my target?
torchV10 enables your chemists to compare a large number of putative structures against the template generated by forgeV10. This can be used to identify those structures that will provide the most useful set of information in an initial screening project.