Resources

What rings do medicinal chemists use, and why?

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 ...

Elucidating the bioactive conformation of CCR5 inhibitors

Case study

This case study shows how FieldTemplater, working from just a few 2D structures of known active CCR5 Chemokine Receptor inhibitors, was able of correctly reproduce the bioactive conformation of the ...

Examining the diversity of large collections of building blocks in 3D

Poster

We demonstrate that it is computationally feasible to cluster very large data sets of compounds according to electrostatic and shape properties. The result is an extremely information-rich fragment library.

Fragment hopping with Blaze

Case study

This case study uses different virtual screening methods to explore the performance of field and shape-based approaches on a fragment discovery project, comparing and contrasting the results from each.

Identifying bioisosteres of the benzazepine scaffold

Case study

Working from just a 2D fragment of a known active D3 antagonist we show how Spark was able to quickly identify a variety of alternative scaffolds, some of which have ...

Optimizing compound selectivity through multi-dimensional activity cliff analysis

Publication | PharmaChem | 2015

Tim Cheeseright, Mark Mackey

Rapid technique for new scaffold generation

Poster

We present the methodology together with applications to core replacement and to fragment growing/optimization.

Scaffold hopping into new DPP-IV protease inhibitors

Poster

We show how Spark can be used to rapidly generate potentially valuable chemical ideas for new DPP-IV inhibitors.

Sky’s the Limit

Publication | Innovations in Pharmaceutical Technology | 2015

Tim Cheeseright, Katriona Scoffin

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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

Elucidating the bioactive conformation of CCR5 inhibitors

Examining the diversity of large collections of building blocks in 3D

Fragment hopping with Blaze

Identifying bioisosteres of the benzazepine scaffold

Optimizing compound selectivity through multi-dimensional activity cliff analysis

Rapid technique for new scaffold generation

Scaffold hopping into new DPP-IV protease inhibitors

Sky’s the Limit

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