Cresset Biomolecular Discovery has announced the release of a new version of its Fieldstere package, Fieldstere 1.1, which extends its use to other drug discovery and development professionals.
The company said the enhanced version allows medicinal chemists, patent attorneys and in-licensing teams to use field-based chemistry to make smarter business decisions and enable them to escape the constraints imposed by molecular structure.
Fieldstere is said to provide a way to find bioisosteres - molecules that share a common biological activity but which are structurally diverse.
The technology finds both known related structures and non-obvious bioisosteres, which are more likely to be patentable.
These bioisosteres can be used to jump between chemotypes or fine-tuned to enhance potency and specificity while removing undesirable ADME and physical properties.
Fieldstere uses Cresset's field technology, which describes chemical structures in terms of the surface properties of the whole molecule and shows how a compound will interact with other molecules.
Fieldstere 1.1 provides tools for picking results with the exact mix of physicochemical properties and biological activity required as well as specific improvements that Cresset said will appeal to its distinct customer groups in different ways.
For medicinal chemists, the technology features interactive results filtering to return the precise mix of physicochemical properties required.
They can also view similar chemotypes together using the clustered results view.
Fieldstere 1.1 also offers more synthesisable fragments from a large database of drug-like molecules with optimal fragmentation rules; a 'rings only' setting to search thousands of ring systems for biologically relevant replacements for the core of your molecule; and improved control over the chemistry of connected atoms, for example, specify that new bioisosteres should connect through a cyclic nitrogen atom.
For computational chemists, Cresset's database gives a range of chemotypes and can be extended with structures using its associated database generator.
The new database format enables the deployment of large databases in central locations.
The technology can also limit suggestions by using protein structure data (if available) to limit the search space around the target.
For patenting and in-licensing requirements, Fieldstere 1.1 quickly identifies potentially bioisosteric compounds from 2D structure alone.
It enables the rapid evaluation of the obviousness of compounds' claims and assesses the likely strength of the user's patent position around a target activity.
It features a larger range of bioisosteres for greater coverage of chemical space.
