July 2016 newsletter

Case study 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 Nav1.7 sodium channel antagonists, in the absence of

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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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BASF Crop Protection choose Cresset software for small molecule discovery and design

Cambridge, UK – 12th July 2016 – Cresset, innovative provider of software and contract research services for small molecule discovery and design, is pleased to announce that BASF Crop Protection has invested in a global license giving their agrochemical researchers in Germany and India access to computational chemistry tools. “Cresset software had previously been subject

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Engaging with Cresset Discovery Services

Cresset Discovery Services (CDS) offers bespoke in silico services for small molecule discovery. We do a lot of work in drug discovery and optimization for the pharmaceutical industry but we also work extensively in agrochemicals, flavors, fragrances – in fact, in any industry that involves work with small organic molecules. This post explains the process... Read More…

Examining the diversity of large collections of building blocks in 3D as presented at Sheffield Chemoinformatics Conference 2016

Abstract 2D fingerprint-based Tanimoto distances are widely used for clustering due the overall good balance between speed and effectiveness. However, there are significant limitations in the ability of a 2D fingerprint-based method to capture the biological similarity between molecules, especially when conformationally flexible structures are involved. Structures which appear to largely differ in functional group

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Identifying possible protein targets

An academic group had identified a molecule that was active in a phenotypic assay. Due to its similarity to other compounds, they initially thought it was acting through a known pathway. However, further work revealed it was acting through a different pathway. The challenge was to identify the protein target. They chose a computational method... Read More…

June 2016 newsletter

Using services to evaluate software Martin Slater, Director of Cresset Discovery Services, explains an innovative alternative to running in-house evaluations. By using services to evaluate software you can try the software on your own project data, saving you time and resource. Analyze SAR and property data Analyzing SAR and property data is a core expertise

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Analyze SAR and property data

Analyzing SAR and property data is a core expertise for Cresset Discovery Services (CDS). We have experience working with a wide range of different targets, including fragrances, flavors, standard pharmaceutical reagents and anti-fungal agents. Our XED force field analysis of molecules gives you unique insight into the source of activity of your molecules. When we... Read More…