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This QSAR modeling workflow uses several customized nodes of (KNIME version 3.2) and is able to access online databases with millions of bioactive compounds.
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Emerick and Reynolds (2012, 2013) incorporated automatic history matching in an integrated geo-modeling workflow using the ensemble smoother method.
Here, we present the hardware and software system designs to support the ETV, data-model, and model workflows using High Performance Computing HPCC) and service-oriented architecture.
Yabi allows for scientists to model their workflow using a huge set of applications (including their own code) and then save the modeled workflow for a posteriori reuse.
However, the graphical definition of a workflow increases the complexity of workflow definition and requires a trained user with knowledge about workflow notations to model workflows.
The general applicability of the seamless in silico modeling workflow is demonstrated using several datasets reported for small molecule inhibitors of renin.
This paper will outline the high level data model, workflow and use-case scenarios of how the Factboard system integrates into the factory's engineering and transactional data sources as well as how users have been able to use this more accurate, detailed and timely information to make better decisions.
Human skin permeability models based on the random forest method have been developed and validated using OECD-compliant QSAR modeling workflow.
Consequently, S2S and Assemble can be used independently or as two complementary steps of a modeling workflow needing a solved tertiary structure and an orthologous sequence to model.
KNIME overview of automated QSAR modeling workflow.
Figure 1B shows the modeling workflow.
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