Resources

Converting patent data into 3D maps of SAR

Activity Atlas was used to analyze the SAR of a large data set of Orexin 2 receptor ligands taken from the US patent literature, with the objective to quickly investigate ...

Docking Factor-Xa ligands with Lead Finder

Case study

In this case study, two different Lead Finder docking modes (standard and extra precision) were used in docking studies on a small number of Factor-Xa (FXa) protein-ligand complexes originally used ...

Flavours, Fragrances and Force fields

Publication | Chemistry in Australia, pages 14-17 | 2016

Martin Slater, Katriona Scoffin

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 ...

Generating accessible, novel R-groups in hit-to-lead and lead optimization

Poster

Learn how combining the power of Spark with the use of ‘chemistry-aware’ reagent fragment databases allows for exploitation of specific chemistries in the laboratory.

Rapid technique for new scaffold generation II: What is the best source of inspiration?

Poster

The creation of fragment databases from proprietary collections of compounds can be a powerful way of increasing the chemical diversity available to Spark.

Using the Spark reagent databases to identify bioisosteric R-group replacements

Case study

In this case study, the reagent databases based on eMolecules building blocks available with Cresset’s Spark software for bioisosteric replacement were used to identify alternative R-groups for selective inhibitors of ...

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 ...

What rings do medicinal chemists use, and why?

Poster

This poster examines what rings have been used by medicinal chemists and cluster them based on their substitution patterns and electrostatic properties.

Where are the gaps in your data?

Publication | International Pharmaceutical Industry | 2016

Giovanna Tedesco, Katriona Scoffin

A 3D-QSAR study on DPP-IV inhibitors

Case study

A robust 3D-QSAR (Quantitative Structure Activity Relationship) model was built for a data set of 73 dipeptidyl peptidase IV (DPP-4, a serine protease) inhibitors using Forge, Cresset’s powerful ligand-focused workbench ...

Displacing crystallographic water molecules with Spark

Case study

Spark was used to carry out a water displacement experiment, starting from the published X-ray crystal structure of a selective inhibitor of Bruton’s tyrosine kinase (Btk). Spark was able to ...

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Converting patent data into 3D maps of SAR

Docking Factor-Xa ligands with Lead Finder

Flavours, Fragrances and Force fields

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

Generating accessible, novel R-groups in hit-to-lead and lead optimization

Rapid technique for new scaffold generation II: What is the best source of inspiration?

Using the Spark reagent databases to identify bioisosteric R-group replacements

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

What rings do medicinal chemists use, and why?

Where are the gaps in your data?

A 3D-QSAR study on DPP-IV inhibitors

Displacing crystallographic water molecules with Spark

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