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Pipeline publication

[…] ased scoring would be AutoDock and CADDSuite. FlexX uses an empirical function, while, for example, DSX uses a knowledge-based approach []., The performance studies have been conducted via the workflow-enabled science gateway MoSGrid (Molecular Simulation Grid) [–]. It offers intuitive user interfaces for docking tools amongst other applications for molecular simulations. The science gateway supports users in managing the whole process of docking while hiding the complex underlying DCI from the user. It not only addresses usability aspects but also increases the complexity of the infrastructure to be considered in the performance studies. MoSGrid currently offers access to AutoDock Vina [], FlexX, and CADDSuite., Science gateways are widely used in the life sciences and chemistry community. A similar approach to MoSGrid is followed by the AutoDock portal [], which supports docking workflows with AutoDock, whereas MoSGrid as aforementioned allows for the use of AutoDock, FlexX, and CADDSuite. Both solutions were developed on top of WS-PGRADE [], a workflow-enabled science gateway designed for the flexible support of diverse applications and DCIs. The generic-purpose science gateway frameworks EnginFrame [] and OGCE [] follow a similar approach like WS-PGRADE. EnginFrame offers docking workflows via the GENIUS portal []. A drawback for consortiums with academic and industrial partners is its underlying business model. The docking portal BioDrugScreen [] is developed on top of OGCE and is less flexible […]

Pipeline specifications

Software tools LeadIt, CADDSuite, MoSGrid