Resources

A picture tells a thousand words: Summarizing SAR for medicinal chemists

See how Activity Atlas is a powerful way of summarizing SAR data in 3D. By combining information across multiple activity cliffs, it enables a global view of the critical points ...

Aromatic heterocycles modeled in TorchLite

Case study

The XED force field uses multi-poles to model negative electron density resulting in enhanced description of intramolecular interactions and substituent effects on aromatic systems. The effect of using the XED ...

At the heart of medicinal chemistry design: The synergistic relationship between Forge and Spark

Case study

Forge™’s Activity Atlas™ models are combined with Spark’s ability to suggest novel, synthetically accessible modifications for your lead structure to explore possible moves from a range of CDK2 inhibitors.

Chemical Reaction

Publication | Innovations in Pharmaceutical Technology | 2016

Giovanna Tedesco, Katriona Scoffin

Converting patent data into 3D maps of SAR

Case study

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 ...

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A picture tells a thousand words: Summarizing SAR for medicinal chemists

Aromatic heterocycles modeled in TorchLite

At the heart of medicinal chemistry design: The synergistic relationship between Forge and Spark

Chemical Reaction

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

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