March 2015 newsletter

A 3D-QSAR study on DPP-4 inhibitors

In this case study, Giovanna Tedesco describes how 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 for understanding SAR and design. Ad hoc Forge 3D display capabilities were used to visualize and interpret the model. Read case study.

The three secrets to great 3D-QSAR

Mark Mackey, Cresset’s CSO, looks at 3D-QSAR in Cresset’s software. He shares his experience on the best way to do it and, more importantly, what not to do. Read article.

Register for Cresset’s User Group Meetings

Our user group meetings are free to attend and open to customers and non-customers.

North American User Group Meeting

June 3 | Cambridge, MA, US

• News and updates from Cresset plus a guest presenter from Monsanto.
• 1:1 discussions to discuss products, consulting services and science.
• Find out more.

European User Group Meeting

June 18-19 | Cambridge, UK

• 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.
• Find out more.

Presentations and posters from recent meetings

Guiding Optimal Compound Design and Development: A One-day Symposium

• See presentations we have permission to publish from: Paul Leeson Consulting Ltd, Optibrium Ltd, Novartis, Cresset, Lhasa Limited, Pfizer, COSMOlogic and MCPHS.

ACS Denver

• Scaffold hopping: Balancing Novelty, Accessibility and Physico-chemical properties (MEDI poster)
• Alignment of diverse ligands for a protein: a solved problem? (COMP oral)

Fragments 2015

• Using Cresset’s Spark to Grow and Link Distant Fragment Hits with Sensible Chemistry (Poster)