June 2022 newsletter
Posted
by Sue Peffer
on
Comp chem news including Flare V6 release and case study on identifying promising inhibitors against epilepsy using virtual screening
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New cutting-edge approaches and improved functionality in Flare™ V6 enable more efficient and effective drug discovery
Posted by Rachel Cliffe onCambridge, UK – 21 June 2022 – Cresset, innovative provider of outstanding software for molecule discovery and design, announces the ...
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Flare V6 released: New features, cutting-edge science and improved functionality
Posted by Giovanna Tedesco onThe Flare™ V6 release is packed with enhanced features and science plus new features including library enumeration, quantum mechanics (QM) ...
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May 2022 newsletter
Posted by Sandra Gordan onA roundup of computational chemistry news from Cresset in May.
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April 2022 newsletter
Posted by Sandra Gordan onSneak peek at Flare™ V6 for medicinal chemists This sneak peek gives insight to just a few of the new features ...
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Support Vector Machine – a model for QSAR still robust in the era of Deep Learning
Posted by Qi Yuan onThe new QSAR framework in Flare makes generating and using 3D-QSAR descriptors to build models with good predictivity and generalizability ...
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Sneak Peek at Flare V6 for computational chemists and power users
Posted by Giovanna Tedesco onThis sneak peek explores some of the new features in the upcoming release of Flare™, our ligand- based and structure-based ...
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Sneak peek at Flare V6 for medicinal chemists
Posted by Giovanna Tedesco onThis sneak peek gives insight to just a few of the new features that will be accessible in the upcoming ...
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Hunt for new IP for the next generation of novel agrochemicals
Posted by Rachel Cliffe onGlobachem renews contract with Cresset Discovery Cambridge, UK - 08 February 2022 - Cresset Discovery, provider of contract consulting for early ...
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Understanding the role of water in protein-ligand complexes and when to consider water in drug discovery
Posted by Sylvie Sciammetta onIntroduction The role of water in drug discovery should never be ignored. Its importance in ligand binding is well accepted ...
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Exploit water interactions in your ligand design
Posted by Hannes Loeffler onWater molecules play a very important role in biochemical processes beyond acting as mere solvents. The presence and stability of ...
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Building predictive QSAR models with Flare™ to prioritize the best molecules
Posted by Rachel Cliffe onRobust QSAR models enable computational and medicinal chemists to accurately predict the biological activity and ADMET properties of new compounds. ...