February 2015 newsletter

Ignite your medicinal chemistry creativity

Spark is Cresset’s scaffold hopping and bioisostere replacement application. It searches millions of molecular fragments for biologically relevant scaffolds or R-groups. Use Spark to: move to new series and non-obvious IP by swapping scaffolds; find the best R-groups from your reagents; grow fragments and molecules to make new interactions with your protein; and generate highly innovative ideas for your project. Find out more and try a free demo.

Identifying bioisosteres of the benzazepine scaffold

In this case study, working from just a 2D fragment of a known active D₃ antagonist, Tim Cheeseright shows how Spark was able to quickly identify a variety of alterantive scaffolds, some of which have proven D₃ activity. Read case study.

Spark keyboard shortcuts

Spark users can see keyboard shortcuts at a glance in this easy to use guide. Download Spark shortcuts.

Cresset’s fields applied to flavor and fragrance molecules

Flavor and fragrance molecules interact with protein targets in a similar way to their pharmaceutical counterparts, however, there are also many differences. Martin Slater describes how a ‘molecular field’ approach to flavor and fragrance ingredients can potentially provide novel chemotypes for this industry much in the way that it has provided new hits and leads for the pharmaceutical industry. Read article.

Upcoming events

March 19 | Cambridge, MA, US | Guiding Optimal Compound Design and Development: A One-day Symposium
Dr Paul Leeson will chair the meeting and provide the keynote talk titled ‘Understanding Compound Quality’. Other talks will be given by: Novartis, Eli Lilly, Pfizer, MCPHS, Broad Institute, Cresset, Optibrium, Lhasa Limited and COSMOlogic. This event is being hosted at the British Consulate General Boston, Cambridge MA, US. Lunch and refreshments will be provided, followed by a drinks reception. Spaces at the meeting are limited and registration is required in advance to enter the Consulate.

June 3 | Cambridge, MA, US | North American User Group Meeting
News and updates from Cresset plus a guest presenter from Monsanto.

June 18-19 | Cambridge, UK | European User Group Meeting
News and updates from Cresset as well as presentations from Calcico Therapeutics, Cancer Research UK, Evotec, Isogenica, Merck Serono, Selvita and UCB. Hands-on software workshops.

Academic bursary

Any post-graduate, PhD and post-doc students enrolled in a defined degree course are entitled to free one year named user licenses for Spark, Torch and Forge. Apply for a software bursary.