Schrodinger KNIME Workflows 2018-4 | 731.2 mb
Schrödinger, LLC team is pleased to announce the availability of KNIME Workflows 2018-4. This extensions are designed to provide a powerful means for researchers to easily develop, validate, and deploy multi-step computational workflows.
Real world research seldom involves a single question being answered by means of a single operation, and the fields of molecular modeling and cheminformatics are no exception. While researchers can create custom scripts to automate common procedures, this solution is less than ideal when projects demand rapid workflow prototyping, interactive data analysis, and robust, appropriately validated models. By no coincidence, these are exactly the conditions for which Schrödinger KNIME Extensions are best suited - together with the open-source KNIME interface, Schrödinger KNIME Extensions are designed to provide a powerful means for researchers to easily develop, validate, and deploy multi-step computational workflows.
KNIME has established itself as the leading open-source data pipelining tool, and provides an ideal platform for researchers looking for a way to combine best-of-breed technologies from commercial software, academic programs, and in-house code. Independent of the Schrödinger Extensions, KNIME already incorporates over 100 processing nodes for data manipulation and mining, including the complete set of analysis models from the well-known Weka data-mining environment. Additionally, it includes plug-ins that run R-scripts, giving users access to a vast library of statistical routines. Visualization of results is made possible by means of KNIME nodes that support interactive use of scatter Descriptions, parallel coordinates, and more.
The Schrödinger nodes build upon the existing KNIME infrastructure, nearly doubling the number of available nodes, and provide access to a wealth of ligand- and structure-based tools from the Schrödinger Suite. Glide, Prime, Phase, MacroModel, Jaguar, and other programs and utilities have Schrödinger nodes that enable core functionality; please see the Features table to the right for examples.
Complex workflows can be constructed to bring molecules through a series of different programs that compute energetic and structural properties, which can then easily be combined to build models and improve the accuracy of predictions. Additionally, Schrödinger KNIME Extensions are distributed with a number of pre-configured workflows that enable a variety of sophisticated experiments. KNIME's open architecture allows custom nodes and data types to be developed and integrated into KNIME with a very moderate amount of effort, thus enabling the incorporation of in-house applications and third-party software. KNIME's extensible nature, combined with its easy-to-use interface and the power of Schrödinger software, make Schrödinger KNIME Extensions a powerful platform for workflow automation, model building, and data analysis.
This quarterly release includes usability improvements and performance enhancements across all of our software. Of special note, the superposition of molecules, proteins, nucleic acids, and membranes is now significantly easier and more powerful. Additionally, a new workflow involving Glide MCS constrained docking that generates ligand alignments, ideal as input to FEP , is now available.
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