June 2018 newsletter

Flare V2 released: New science and functionality Giovanna Tedesco introduces the new science and functionality in Flare V2, including: Electrostatic ComplementarityTM, enhanced protein surface coloring, ensemble docking, enhanced ligand-design functionality, Python API. Flare API: A new playground for computational chemists and developers The Python API in Flare enables both high-level access to scientific functionality with

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Review of the 11th International Conference on Chemical Structures

We recently attended ICCS in Noordwijkerhout, where we presented two posters: Can I make this into a macrocycle?, describing the new wizards available in Spark 10.5 to set up fragment growing, fragment joining and macrocyclization experiments Selectivity profiles in Activity Atlas, illustrating a case study on using Activity Atlas in Forge 10.5 to get insights

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Flare API: A new playground for computational chemists and developers

Flare 2.0 comes with a full-featured Python API which enables both high-level access to scientific functionality and low-level access to the graphical user interface and internal processes. In addition to Flare methods, you will have access to RDKit, NumPy, SciPy, and to virtually any other Python module that can be pip-installed. RDKit molecules are treated

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Presentations from the Cresset User Group Meeting 2018

Thank you to all attendees who contributed to the success of the Cresset User Group Meeting 2018. We are grateful to the speakers and exhibitors for permission to share the presentations below. We hope to see you at the Cresset User Group Meeting 2019 on 19-20 June in Cambridge, UK. Invited speakers Keynote lecture: Acceleration... Read More…

Flare™ V2 heralds next generation of structure-based design with Electrostatic Complementarity™ scoring and new Python® API

Cambridge, UK – 20 June 2018 – Cresset, innovative provider of software for molecular discovery, is pleased to announce the release of Flare V2. Introducing major enhancements to ligand design and activity prediction in a modern, extensible, scriptable interface, Flare V2 raises the bar in structure-based design. Make rapid activity predictions using Electrostatic Complementarity™ “Our

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Flare™ V2 released: Introducing the new science and functionality of Cresset’s structure-based design application

Version 2 of Flare, our application for fresh insights into structure-based design, is now available. I will briefly introduce the new science and functionality included in this version, which will be presented in full at the Cresset User Group Meeting on June 21-22. Predicting activity using Electrostatic Complementarity™: You asked, we listened Since the initial release

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The healing potential of tango for people living with Parkinson’s: Upcoming events

Cambridge, UK – 14 June 2018 – Cresset, innovative provider of outstanding software for molecular discovery, is pleased to announce its support for ‘Parkinson’s and the Tango Effect’, a book written by Kate Swindlehurst, a tango dancer living with a diagnosis of Parkinson’s. It is being crowd-funded through the publisher Unbound. ‘Parkinson’s and the Tango Effect’

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May 2018 newsletter

Last chance to register for Cresset User Group Meeting, 21-22 June With just four weeks until the Cresset User Group Meeting scientific program, we encourage you to secure your registration no later than 6th June. Scientific program, June 21: Stevan W Djuric, AbbVie will deliver the keynote lecture, with additional invited presentations from Novartis, Cancer

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Review of 8th RSC / SCI symposium on kinase inhibitor design: Towards new frontiers

As kinases have become a well-established class of therapeutic targets, it’s probably fitting that the theme of the RSC kinase symposium this year was relatively conservative, although a reasonably diverse selection of kinases (table 1) and therapeutic areas (table 2) were covered. It is remarkable that so many ATP pocket blocking inhibitors (i.e., most examples

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A sneak peek into Flare V2: A major advancement for structure-based design with Flare

Flare V2 is in the final rounds of testing, which means the release announcement is imminent. Ahead of the user group meeting, where we will be presenting this major advancement, this post takes a sneak peek at some of the new features in this version. New coloring options Completely rewritten surface generation code results in

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