August 2014 Newsletter

New KNIME nodes and Pipeline Pilot (V2.2) components released We are delighted to announce our continued integration with KNIME and Pipeline Pilot workflow environments. This release introduces nodes for FieldTemplater, distributed computing and Spark Database Generator functionalities. Read more. Keyboard shortcuts for Forge Print out and keep handy these shortcuts for actions and menu options…

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New KNIME nodes and Pipeline Pilot (V2.2) components released

We are delighted to announce our continued integration with KNIME and Pipeline Pilot workflow environments. This release introduces nodes for FieldTemplater, distributed computing and Spark Database Generator functionalities. FieldTemplater The FieldTemplater node is part of Cresset’s Forge nodes which wrap the corresponding functionality from the command line. FieldTemplater is a tool for finding pharmacophores: common…

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Presentation from MGMS Modelling Molecules and Materials meeting

Mark Mackey, Cresset’s CSO, presented on ‘Analysing selectivity through multi-dimensional activity cliff analysis’ at the MGMS MGMS Modelling Molecules and Materials – M3 meeting. Cresset were delighted to, once again, sponsor the meeting. See Mark’s presentation.

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Presentations from 248th ACS National Meeting and Exposition

The following were presented at the 248th ACS National Meeting and Exposition in San Francisco. Bioisosteres in accessible chemistry space (CINF) Rapid identification and understanding of selectivity cliffs (MEDI – poster) Analysing selectivity through multi-dimensional activity cliff analysis (COMP – drug discovery) Semi-quantitative SAR using Bayesian modeling on activity cliffs (COMP – Ameri-QSAR) Find out…

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XedTools 3.1 released

Version 3.1 of our popular XedTools package is now available. The XedTools package provides access to our unique molecular mechanics force field in the form of: XedeX for conformation exploration XedMin for ligand minimization XedConvert for addition of our field points to molecules. All binaries receive minor updates in this release and we have generated…

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