Chemistry news for computational, medicinal and synthetic chemists.
Computational chemistry news from Cresset, May 2019
Release of PickR™ V1.0 enables selection of electrostatically diverse monomers for high quality libraries and better intellectual property
Unlike existing methods, PickR uses the 3D electrostatic and shape properties of molecules to cluster and select molecules for inclusion in hit-finding and hit-to-lead libraries. This command line application is easy to use, simply interfaces to most common queuing systems like Grid Engine, PBS or LSF and generates logical associations between molecules that fit well with the expectations of both medicinal and computational chemists. Read the release announcement.
Pipeline Pilot components V2.5.0 released
This new release of Cresset workflow components for the Pipeline Pilot™ environment is now available. These include new components for accessing Flare™ functions through the Flare Python API, new and enhanced components for Forge™, including the new Machine Learning methods for building Quantitative Structure-Activity Relationships models of regression and classification, and significant enhancements to the Spark™ components. New example protocols are also available to illustrate the new functionality.
Cresset User Group Meeting • Cambridge, UK
- June 20: Scientific program presentations of case studies from users, and Cresset scientists
- June 21: Hands-on software workshops for computational, medicinal and synthetic chemists
Spaces are limited so register now to secure your space.
Cardiac stem cells and kinase inhibitors come together to mend damaged hearts
Caroline Low describes how Cresset software played a central role in a three-stage workflow, developed by Imperial College London, to find chemical tools for interrogating MAP4K4 biology.
Displaying Electrostatic Complementarity™ surfaces and calculating EC scores
Susan Henderson demonstrates how you can use Flare™ to plot Electrostatic Complementarity (EC) maps for proteins and ligands, and calculate EC scores for protein ligand complexes.
Computational solutions for drug discovery