July 2022 newsletter

New Flare™ Python Cookbook makes codingFlare_Python_Notebook
accessible to all users for increased design
workflow efficiency

The Flare Python Cookbook provides a fast-track and user-friendly path for novice and non-expert Python users to familiarize themselves with writing scripts, and take advantage of extended Flare functionality. It includes ready-to-use recipes and enables you to create your own workflows.

Computational exploration ofGIST-calculation-result water molecules
in ligand design 

The role of water is crucial in protein-ligand binding process, and understanding water stability in binding sites is crucial for successful structure-based drug design. The improved display of GIST results in Flare V6 make interpretation of binding site waters significantly easier, and enhances the ability of the computational chemist to understand the properties of water in the active site and the effect of ligand binding on the stability of these waters.

Enhance novel molecule design using Torsional analysis in Flare V6
real-time Torsion Analysis in Flare V6 release

Enable visual identification of problematic torsions on the fly by using the new Torsion Analysis feature in Flare V6. Torsion Analysis facilitates novel molecule design, by monitoring the quality of the torsions of ligand conformations and poses, to give an indication of which torsions are most frequently seen experimentally.

Identify effective strategies for writing your grant application

Involve us early in your grant writing process to reap greater efficiencies and maximum contribution to your research. Don't wait until you have funding, see how we can help today.

KNIME nodes V2.7 released Flare_KNIME_new-enhanced-workflows

A new release of workflow components for the KNIME™ environment is now available for Flare™ and Spark™. This includes new nodes for: building QSAR models and scoring compounds, generating sensible alignments and poses for your ligands, as well as new example workflows.

August 21st - 25th • Meet us at ACS Fall 2022

Meet us at the ACS Fall 2022 meeting in Chicago and see our poster Tackling ADMET issues: Rapid R-Group exploration by bioisosteric replacement. See all upcoming events.

September 14th • Webinar: Optimize the Value of your Research Investment: Outsourcing Molecule Design

Learn how to spark new ideas that contribute to the strategic direction of your research, and how to use computational methods to prioritize the molecules that are most likely to succeed. Register.

We're hiring

Join our dedicated team of like-minded scientists who are driven to excel in providing the best software and contract research solutions to computational, medicinal and synthetic chemists.

  • Computational Chemistry Developer
  • Product Manager

See all open positions.

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