February 2015 newsletter

Ignite your medicinal chemistry creativity Spark is Cresset’s scaffold hopping and bioisostere replacement application. It searches millions of molecular fragments for biologically relevant scaffolds or R-groups. Use Spark to: move to new series and non-obvious IP by swapping scaffolds; find the best R-groups from your reagents; grow fragments and molecules to make new interactions with…

Read More…

Cresset’s fields applied to flavor and fragrance molecules

Cresset’s software is underpinned by a proprietary force field which was designed specifically to provide a more accurate description of the electrostatic fields around molecules. This science is well established in the pharmaceutical industry where Cresset has a global customer base. Our molecular fields intrinsically relate more closely to the properties involved in molecular recognition…

Read More…

Identifying bioisosteres of the benzazepine scaffold

Drug discovery projects continuously explore novel and diverse structures with the objective of optimizing existing leads, improving IP position, or identifying new leads by switching scaffolds completely. The identification of novel chemotypes can be particularly difficult for those targets where the crystallographic information is scarce or unavailable (for example GPCRs, ion channels and novel targets)….

Read More…

Re-Pharm uses Cresset’s Forge to identify novel activity for an existing drug

Cambridge, UK – 10th February 2015 – Cresset, innovative provider of computational chemistry software and services, announces that its drug discovery arm Re-Pharm Ltd has used Forge to identify novel anti-inflammatory activity for an existing drug, which is widely prescribed for other non-inflammatory conditions. Re-Pharm was searching for drugs to be re-purposed against a new…

Read More…

January 2015 newsletter

Elucidating the bioactive conformation of CCR5 inhibitors This case study shows how FieldTemplater, working from just a few 2D structures of known active CCR5 Chemokine Receptor inhibitors, was able to correctly reproduce the bioactive conformation of the CCR5 receptor inhibitor Maraviroc as derived from the 4MBS PDB crstal structure, without making use of the X-ray…

Read More…