January 2015 newsletter

Elucidating the bioactive conformation of CCR5 inhibitors

This case study shows how FieldTemplater, working from just a few 2D structures of known active CCR5 Chemokine Receptor inhibitors, was able to correctly reproduce the bioactive conformation of the CCR5 receptor inhibitor Maraviroc as derived from the 4MBS PDB crstal structure, without making use of the X-ray information about the binding mode of this ligand. Read case study.

Using the Cresset Engine Broker to accelerate pharmacophore generation in Forge

The Cresset Engine Broker (CEB) is used to accelerate computationally intensive calculations by connecting resources from a Linux® cluster to desktop applications. In this web clip we demonstrate how to use the CEB to accelerate a computationally intensive pharmacophore experiment using FieldTemplater. See web clip.

Conformation myths

One of the most common questions we get asked at Cresset relates to our handling of conformations and hence is something we think about frequently. In this blog post Cresset’s CSO, Mark Mackey, explodes some of the common myths surrounding this interesting area of science. Read more.

Conformation hunting performance

Most of Cresset’s applications require good conformations. In this blog post we report detailed performance figures for the conformation hunt settings in the latest versions of our software. Read more.

Upcoming events

March 19 | Cambridge, MA, US | Guiding Optimal Compound Design and Development: A One-day Symposium
June 3 | Cambridge, MA, US | North American User Group Meeting
June 18-19 | Cambridge, UK | European User Group Meeting and software workshops

Short survey: Events

Which events will we see you at this year? Let us know by completing this short survey.

Design a molecule competition

The design a molecule competition will return this year. We’re putting the final touches in place so keep an eye on our newsletter for further updates.