Finding new leads from peptides and natural ligands
In this study, we used a combination of ligand-based virtual screening with Blaze™ and information about the protein structure from Flare™ to find ligands that could be potentially used as ...
Finding new chemical matter using electrostatic and shape-based approaches: Successes and failures
Electrostatic and shape-based methods have become a standard part of the drug design workflow, used in hit-finding, hit to lead and lead optimization strategies. The methods build on earlier pharmacophore ...
Adding pharmacophores to shape and electrostatics: Too much of a good thing?
Demonstrated that use of pharmacophore constraints with Cresset electrostatic and shape based scoring method is generally favorable.
From 34-mer peptide to small molecule: Using fields to find new actives for a GPCR receptor from the natural peptide ligand
Cresset consultants were asked to identify novel active compounds for a class II GPCR receptor. There were no known small molecule inhibitors, so the only information available was the natural ...
Virtual screening with 11-beta-HSD-1 resulting in diverse new leads
A client asked Cresset Discovery Services to generate new ideas for lead structures in this area, using the natural ligand as a starting point. Cresset scientists used Blaze to find ...
Fragment hopping with Blaze
This case study uses different virtual screening methods to explore the performance of field and shape-based approaches on a fragment discovery project, comparing and contrasting the results from each.
Providing new lead series and IP position and profile for delivering in-vivo activity
In a three way collaboration between Cresset, the University of Newcastle and Sygnature Discovery, SAR analysis and virtual screening was used to search for a new lead series of inhibitors ...
A novel series of non-peptide small molecules for protein-protein interactions
Cresset consultants were asked to identify drug-like chemotypes to mimic the activity of a series of peptides. Several novel lead molecules were identified for the client, Senexis.