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While Snakemake seems to be a promising tool, on its own, similar to currently available alternatives, it does not provide an exhaustive workflow system solution but instead requires external mechanisms to support critical features like revision control and management of multiple workflow instances run with varying parameter sets.
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Towards this end, we implemented an elaborated ligand-based computational workflow that combines exhaustive pharmacophore modeling and quantitative structure-activity relationship (QSAR) analysis to explore the structural features required for potent Bcl-2 inhibitors employing 98 known Bcl-2 inhibitors.
Finally, all of the aforementioned measures would be designed and implemented based on exhaustive end-user focused human factors and workflow analyses, intended to optimize workflow integration and user experience for all stakeholders.
The prioritization workflow relies on an exhaustive functional annotation through the mtDNA extraction pipeline MToolBox and includes Macro Haplogroup Consensus Sequences to filter out fixed evolutionary variants and report rare or private variants, the nucleotide variability as reported in HmtDB and the disease score based on several predictors of pathogenicity for non-synonymous variants.
Pre-defined workflows are available for common processes, and an exhaustive list of over 50 functions are provided for user defined workflows.
Best practice feature selection and an exhaustive validation procedure are followed in the presented workflow in order to ensure minimal bias in model development and evaluation.
The underlying workflow contains several steps like constrained docking with very fast settings, pose filtering and redocking using exhaustive settings.
This protocol leverages the capabilities of AiiDA, an open-source platform to manage and automate scientific computational workflows, and the TCOD, an open-access database storing computed materials properties using a well-defined and exhaustive ontology.
Workflow is pretty handy.
His research is exhaustive.
That afternoon, her workflow was significantly compromised.
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