Abstract
Molecular docking and virtual screening experiments require large computational and data resources and high-level user interfaces in the form of science gateways. While science gateways supporting such experiments are relatively common, there is a clearly identified need to design and implement more complex environments for further analysis of docking results. This paper describes a generic framework and a related methodology that supports the efficient development of such environments. The framework is modular enabling the reuse of already existing components. The methodology, which proposes three techniques that the development team can use, is agile and encourages active participation of end-users. Based on the framework and methodology, two prototype implementations of science-gateway-based docking environments are presented and evaluated. The first system recommends a receptor-ligand pair for the next docking experiment, and the second filters docking results based on ligand properties.
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Acknowledgements
The research leading to these results has received funding from the European Union’s Seventh Framework Programme (FP7/2007–2013) under grant agreement No.608886 (CloudSME) and from the H2020 Programme under Grant Agreement No.731574 (COLA). The authors would also like to acknowledge funding from the University of Westminster Research Studentship 2014.
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Temelkovski, D., Kiss, T., Terstyanszky, G. et al. Building Science Gateways for Analysing Molecular Docking Results Using a Generic Framework and Methodology. J Grid Computing 18, 529–546 (2020). https://doi.org/10.1007/s10723-020-09529-9
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DOI: https://doi.org/10.1007/s10723-020-09529-9