AutoDrug is a customizable pipeline for fragment-based drug design studies which integrates beamline systems with standard crystallography programs to build personalized workflows utilizing the highly-automated SSRL macromolecular crystallography beamlines, the SSRL sample database and a full range of crystallographic software packages on high end-computing systems. AutoDrug workflows screen protein samples soaked with small molecule fragments, selects crystals and collects diffraction data, processes data, performs molecular replacement using a known model and detects electron density likely to arise from bound fragments, all without user intervention or supervision. A generic AutoDrug workflow software program is available on GitHub.
AutoDrug was developed in conjunction with RestFlow, a new scientific workflow-automation framework also available on GitHub. RestFlow simplifies the design of AutoDrug by managing the flow of data and the organization of results and by orchestrating the execution of computational pipeline steps. It also simplifies the execution and interaction of third-party programs and the beamline-control system.
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questions: Yingssu Tsai
|Last modified:Monday, 16-May-2016 16:44:10 PDT.|