Cresset today announced that it has released a major new version of its FieldStere bioisostere generator. FieldStere helps computational and medicinal chemists to shorten their lead optimisation cycles by choosing the best next synthesis, fine-tuning portions of lead molecules and enabling scaffold switching to expand into new chemical space.

FieldStere V2.0 has been re-engineered from the ground up to create a more flexible and powerful tool with improved results presentation. Enhancements to the product include:

Architecture

• Introduction of command line version to support scripting and workflow implementations
• Full support for parallel and distributed (cloud) processing via calculation clients
• New licensing system to enable a range of more flexible licensing options

Databases and database generation

• Automatic fragment de-duplication across databases
• Timestamping of all databases (to support results tracking in ELN & patent applications)

Results

• New “Bio-Isostere Factor” (BIF) to differentiate the effect of replacement moieties more clearly
• Highlighting of results containing potentially unstable chemistries or conformations
• Copying of results to the clipboard as 2D or 3D for pasting into drawing applications or presentations
• Exporting of the result table direct to PDF (for archiving) or printer

FieldStere finds bioisosteric lead molecules that share the same biological activity, but which have a range of different core scaffolds. Because FieldStere uses Fields, not 2D structure, it can accurately identify structurally diverse bioisosteres with or without knowledge of the target protein’s structure.
“We have listened closely to our customers following its highly successful launch last year.” said Tim Cheeseright, products director of Cresset. “In re-engineering FieldStere we have made it easier to deploy in a corporate distributed computing or workflow environment as well as making it faster, more memory efficient and more accurate.”