Medicinal Chemists

Many medicinal chemists have been successfully using Cresset’s software products for several years. Our applications are easy to use, yet retain 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. With our range of tools you will understand the activity, ADME properties and toxicities of your development compounds, enabling you to choose the best starting points for the next synthesis.

We can help you to answer the following questions:

Why are these radically different compounds both active at my target?

forgeV10 helps to build a model of the binding conformation of known active compounds even if there is no protein crystal structure available for the target. You gain understanding of how disparate chemical series relate to each other and the protein, generating new ideas for synthesis.

How can I fine-tune my molecule?

Using torchV10 you will understand which moieties are contributing to the various properties of a series of active molecules, enabling you to design compounds with the best possible mixture of activity and physicochemical properties.

How can I find a novel lead for my target?

If the right mix of properties and activity can’t be found within a given lead series, blazeV10 will search through millions of known chemical scaffolds to find compounds that are likely to have similar activity but which offer a different chemical starting point.

How can I inject novel IP and great properties into my series?

Once a lead series is established, you may wish to change parts of your molecule. You could do this manually in small evolutionary increments but this is time-consuming and may lead to more compounds being synthesized that are uninformative or inactive. Using sparkV10, bioisosteric replacements that preserve the activity of the whole molecule are suggested and can be ranked and filtered, providing a series of non-obvious, innovative drug-like structures with the right properties to spark inspiration and ideas.