April 2018 newsletter

A sneak peek into Flare V2: Python API and new science

As promised, Flare V2, due for release next month. Giovanna Tedesco gives a sneak peek into the new Flare Python API, new science and significant improvements to functionality and usability.


In the Cresset lab: Molecular design re-imagined

Tim Cheeseright describes how project TorchWeb will enable medicinal chemists to make the best, most informed decision at every stage of the discovery process.


The Cresset User Group Meeting, Cambridge, UK

June 21 • Scientific program

  • AbbVie, Novartis and UCB will be presenting in our strongest ever scientific program
  • Cresset scientists will present for the first time our new approach to rapid activity prediction, introduce our web based collaboration platform for new molecule design and showcase updates to our ligand-based applications.

June 22 • Hands-on software workshops – spaces filling fast

  • Introduction to Flare
  • Python in Flare
  • Advanced Spark
  • 3D-QSAR in Forge
  • Forge SAR
  • Library design with Cresset nodes in KNIME

If you require accommodation on-site please book soon as there is limited availability left.

Find out more and register.


Pharmacophore constraints – when should they be used?

New pharmacophore constraints developed by Cresset are useful for more than just virtual screening. Mark Mackey explains how, and the effect adding constraints has on the probability of a successful ligand alignment.


Flexible academic licensing

Academic customers tell us that our applications help them communicate ideas, give new insight, and are easy to learn and use. See the flexible licensing options available to academics.


Review of the CCPBioSim training week

Matthias Bauer reviews the Collaborative Computational Project for Biomolecular Simulation (CCPBioSim) training week hosted by the University of Bristol.


Recent citations

  • Computer-aided drug design, synthesis and identification of disulfide compounds as novel and potential allosteric PAK1 inhibitors, RSC Adv., 2018,8, 11894-11901.
  • Activity and selectivity cliffs for DPP‐IV inhibitors: Lessons we can learn from SAR studies and their application to virtual screening, Medicinal Research Reviews

See these and other citations.


Upcoming events

  • 26 April, 29th Symposium on Medicinal Chemistry in Eastern England, Hatfield, UK
  • 29 April – 2 May, 36th National Medicinal Chemistry Symposium, Nashville, TN, USA
  • 4 May, NESACS: 7th Advances in Chemical Structures, Cambridge, MA, USA
  • 14 May, Kinase 2018, Cambridge, UK
  • 14 – 18 May, Workshop on Free Energy Methods, Kinetics and Markov State Models in Drug Design, Boston, MA, USA
  • 27 – 31 May, 11th International Conference on Chemical Structures, Noordwijkerhout, The Netherlands

See all events.


Compliance with the General Data Protection Regulation

We have always complied with data protection and have recently updated our privacy policy in accordance with the General Data Protection Regulation (GDPR) that comes into effect on May 25, 2018. Cresset has been sending newsletters every month for at least the last 6 years and we have always given the opportunity to opt-out. As you have not previously opted-out you continue to receive this newsletter under GDPR Legitimate Interest. You will always have the opportunity to opt-out at any time.