November 2021 newsletter
A roundup of computational chemistry news from Cresset in November.
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.
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.
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.
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.