Cresset publishes March 2017 newsletter


The latest computational chemistry news from Cresset.

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Flare sneak peek

Take a sneak peek at Flare, our new structure-based design application. See how the innovative features and new science combine to give you new insights into structure-based design.

Blaze used in discovery of allosteric modulators of the high affinity choline transporter

Scientists from Pfizer, Neusentis, Nanion, and Kissei have identified 9 new active small molecules that modulate the pathway of interest. 5 of these were identified from the Pfizer corporate compound library using a set of 887 compounds chosen using Cresset’s Blaze virtual screening software.

Cresset signs strategic alliance agreement to speed up drug design

Our collaboration with the school of Pharmaceutical Sciences, Sun Yat-Sen University, and iPrecision Medicine Technology Inc., brings together expertise and innovation in development technologies for computational molecule design.

Spark reagent databases

Get the very best availability information on which reagents to order. Download the March release of the Spark reagent databases using the Spark Database update widget (instructions on the installing Spark databases page), or contact us if you would like to use a command line utility (such as wget).

Tips and tricks

  • Setting up a FieldTemplater experiment
  • Merging structure and activity files
  • Rigid-body ligand alignment
  • See all tips and tricks.

Meet us in April

  • April 1st: COMP Saturday Social with CINF, CA, USA co-sponsored by Cresset
  • April 2nd – 6th: ACS, San Francisco, CA, USA. Cresset applications will feature in the following oral/poster presentations:
    • Improving new molecule design using electrostatics
    • Putting electrostatics and water at the center of structure-based drug design
    • Combining protein interaction potentials with water analysis in structure-based design
    • Adding pharmacophores to shape and electrostatics – too much of a good thing
    • Understanding protein-ligand binding at the molecular level: Using swap-based methods to visualise binding free energy components
    • Visualising the molecular drivers behind drug resistance
  • April 24th – 27th: Drug Discovery Chemistry, San Diego, CA, USA
    • Meet David Bardsley at booth 404 for a preview of Flare, our new structure-based design application

Have you registered for The Cresset User Group Meeting?

June 29th, Scientific program

Join us to hear speakers from 4 continents share their use of Cresset applications on topics including fragment library design, protein-ligand binding, virtual screening and fragrance molecule design. We will showcase Flare, our exciting new structure-based design application, give an update on our ligand-based tools and a peek into the heart of new Cresset science.

June 30th, Hands-on software workshops

  • Introduction to Flare for computational, medicinal and synthetic chemists
  • SAR with Forge
  • Spark: Introduction and advanced
  • Virtual screening with Cresset
  • 3D-QSAR
  • Torch

Find out more and register.

To read more information, click here.

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