Medicinal Chemists

Many medicinal chemists have been successfully using Cresset's software products for several years. We recognize that the needs of medicinal chemists are slightly different from molecular modellers, and so we have created a new applications division, Versaphor, to cater for those specific needs. Versaphor is developing a range of tailored applications including some specifically designed for medicinal chemists. Please see the Versaphor site for more information.

We provide a range of tools to help you 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?

FieldTemplater 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 FieldAlign 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, FieldScreen 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 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 FieldStere, 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 gain inspiration and ideas from.