Resources

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?

Poster

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

Case study

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

Case study

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

Case study

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

Case study

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

Case study

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.

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Finding new chemical matter using electrostatic and shape-based approaches: Successes and failures

Adding pharmacophores to shape and electrostatics: Too much of a good thing?

From 34-mer peptide to small molecule: Using fields to find new actives for a GPCR receptor from the natural peptide ligand

Virtual screening with 11-beta-HSD-1 resulting in diverse new leads

Fragment hopping with Blaze

Providing new lead series and IP position and profile for delivering in-vivo activity

A novel series of non-peptide small molecules for protein-protein interactions

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