Develop bespoke software

Cresset software focuses on novel methods to discover, design, perfect or view compounds and their data in easy to use applications. Our applications are firmly founded in the experience of our customers and the most common problems that they face. However, our development expertise is not limited by our applications. We have an excellent track... Read More…

August 2016 newsletter

The synergistic relationship between Forge and Spark Rae Lawrence presents an exercise in in silicio medicinal chemistry. In this case study she combines Forge’s Activity Atlas models with Spark’s ability to suggest novel, synthetically accessible modifications for your lead structure to explore possible moves from a range of CDK2 inhibitors.       Understanding torsions

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

Abstract We present an exercise in in silico medicinal chemistry: using Activity Atlas1 to assess and understand the features that drive activity for a collection of CDK2 inhibitors; using Spark2 to suggest new ideas to explore; then visually assessing those new ideas in Forge3 in the context of the qualitative 3D-SAR models generated by Activity... Read More…

Understanding torsions in Spark 10.4

Spark is the most advanced and complex bioisostere finding tool available today. While it excels at finding bioisosteric replacements that match the steric, pharmacophoric and electronic nature of the original molecule, we realize that the output of a Spark search is only the beginning. Spark suggests new molecules, so someone needs to make them. Given

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A new breed of CRO

Cresset Discovery Services (CDS) is a new breed of CRO. This is evident in two core principles that guide our work. The first is to use excellent in silico methods to aid small molecule discovery and design. We believe that computational chemistry tools provide intelligent short cuts, enabling us to select ‘20% of compounds that... Read More…

What rings do medicinal chemists use, and why?

The vast majority of small molecule drugs contain at least one ring. The rigidity, synthetic accessibility and geometric preferences of rings mean that medicinal chemistry series are usually defined in terms of which ring or rings they have at their core. However, ring systems are more than just scaffolds waiting to be elaborated: the electrostatic

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July 2016 newsletter

Activity Atlas analysis of sodium channel antagonists (part I) Activity Atlas is a component of Forge, our ligand design and SAR analysis workbench. The case study Activity Atlas analysis of sodium channel antagonists (part I) demonstrates the use of Activity Atlas in analyzing the SAR of the phenyl ring in a small series of Nav

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Activity Atlas analysis of sodium channel antagonists. Part I: SAR of the right-hand side phenyl ring

Abstract Activity Atlas1 is a component of Forge2, Cresset’s powerful workbench for ligand design and SAR analysis. Activity Atlas models summarize the SAR for a series into a visual 3D model that informs design decisions and helps prioritize molecules for synthesis. In this case study, Activity Atlas’ activity cliff summary maps were used to analyze the... Read More…

New updated Spark reagent databases available for download

In our April 2016 newsletter we announced the release new reagent databases derived from eMolecules building blocks. Our aim was to closely relate Spark results to the chemistry that you want to use on your molecules and enable rapid assessment of reagent availability. We released an enhanced set of rules for processing reagents into R-groups

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Capturing accessible chemistry space

There is often a divide between computational results and synthetic accessibility in the identification process of alternative compounds. However, there is now a way to produce results more quickly and precisely, and to ultimately accelerate the research process. Our article Chemical Reaction discusses: Scaffold hopping Case studies: Finding bioisosteres of DPP-IV inhibitors Identifying optimization routes Fragment reconnection Accessible

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