A framework and workflow system for virtual screening and molecular docking
2011
A Framework for Virtual Screening and Molecular Docking
publication
Author Information
Author(s): Schumann M, Röttig M, Fischer NM, Kohlbacher O
Primary Institution: Zentrum für Bioinformatik, Eberhard Karls University of Tübingen, Germany
Conclusion
The proposed framework simplifies the process of virtual screening and molecular docking by providing a consistent and user-friendly system for data handling and tool integration.
Supporting Evidence
- The framework is based on the Biochemical Algorithms Library (BALL).
- It allows for easy generation, storage, and reuse of workflows.
- All data sets and tool uses are automatically tracked and logged.
Takeaway
This study created a tool that helps scientists easily use different programs to find and analyze molecules without needing to know how to code.
Methodology
The framework integrates various tools for ligand/receptor preparation, interaction scoring, docking, rescoring, and QSAR analysis into a workflow management system.
Digital Object Identifier (DOI)
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