Inspiration through examples: A round-up of our case studies

We are privileged to be able to use our existing and upcoming software solutions to solve real world problems through Cresset Discovery Services collaborations. Wherever possible we publish our work, either in peer review journals or as case studies. However, we are often limited in what we can communicate by confidentiality issues. In these cases we use case studies on existing public data to exemplify our approaches or the novel ways in which our unique science has been applied. Below you will find a selection of case studies that represent our larger body of work with selections taken from recent, most popular and historical studies.

Recent case studies you may have missed

Naturally, more recent studies tend to use newer features of the software such as Forge’s Activity Atlas or Spark’s reagent databases to exemplify the new feature or demonstrate a new workflow.

• At the heart of medicinal chemistry design: The synergistic relationship between Forge and Spark
• Activity Atlas analysis of sodium channel antagonists. Part I: SAR of the right-hand side phenyl ring
• Using the Spark reagent databases to identify bioisosteric R-group replacements
• Fragment hopping with Blaze

Most read case articles

We endeavor to make all our case studies relevant to the problems that our customers are facing. However, some resonate more than others, either because the problem is particularly apposite or because the approach is novel or differnt.

• Displacing crystallographic water molecules with Spark
• Aromatic heterocycles modeled in TorchLite
• Converting patent data into 3D maps of SAR
• Tackling selectivity with Activity Atlas

Older case studies that are still of relevance

I encourage new users to look back at some of the older examples as they are just as valid today as when we first communicated them.

• Virtual screening with 11-beta-HSD-1 resulting in diverse new leads
• From 34-mer peptide to small molecule: Using fields to find new actives for a GPCR receptor from the natural peptide ligand
• Elucidating the bioactive conformation of CCR5 inhibitors

Over 20 individual case studies

Our list of case studies is growing steadily, with over 20 individual studies available for download across the following categories:

• Virtual screening
• Bioisosteric replacement
• Visualization
• Library design
• SAR analysis
• Pharmacophore elucidation
• All case studies