Computational chemistry news from Cresset, February 2020

3D-QSAR study on JAK inhibitors
In this case study, Nathan Kidley uses a data set of 196 inhibitors of Janus Kinases JAK1 and JAK2 to develop predictive machine learning and Field QSAR models in Forge™. Forge QSAR model information tools were used to select the model with optimal predictive ability, while the 3D display capabilities were used to visualize and interpret the model. 

Cresset joins the Open Field Force Consortium
Mark Mackey explains why we’ve joined the Open Force Field Consortium, a collaboration between industry and academia to develop a new force field for small molecules. The Consortium has recently released version 1.0 of the new force field, 'Parsley', which will be included in the next release of Flare™, our structure-based design platform. 

Spark™ reagent databases tips and tricks
Follow this step-by-step guide, produced by Susan Henderson, to update your Spark™ databases and ensure you are accessing the most up-to-date reagent availability information. 

Homology modeling
Rachelle J. Bienstock discusses homology modeling, a computational method of developing a structural model for a protein for which there is no solved experimental structure available.

March 24 • Cambridge, MA, USA
Lunch and learn: Summarizing and Understanding Complex SAR
Learn how Activity Miner™ and Activity Atlas™ can help rapidly navigate complex SAR in a series of molecules. Topics covered include finding critical regions of SAR using activity cliff analysis; understanding the electrostatic and shape changes that cause a difference in activity; generating meaningful summaries of SAR into a visual 3D model to inform molecule design and help prioritize molecules for synthesis. Spaces are limited so register today.

June 18 - 19 • Cambridge, UK
Andy Vinter Memorial Meeting and Cresset User Group Meeting
Join us in a tribute to Andy Vinter and to reflect on how his groundbreaking research impacted drug discovery. His work formed the scientific foundation of Cresset, and has continued to underpin our technical development. As well as invited presentations from leading researchers in our field, Cresset scientists will present our latest science and showcase upcoming solutions to help your chemists design the best molecules. Registration is now open.