What rings do medicinal chemists use, and why? Poster This poster examines what rings have been used by medicinal chemists and cluster them based on their substitution patterns and electrostatic properties. pdf
Where are the gaps in your data? Publication | International Pharmaceutical Industry | 2016 Giovanna Tedesco, Katriona Scoffin pdf
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 ... pdf
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 ... pdf
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 ... pdf
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. pdf
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. pdf
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 ... pdf
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. pdf
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. pdf
Sky’s the Limit Publication | Innovations in Pharmaceutical Technology | 2015 Tim Cheeseright, Katriona Scoffin