Fig. 1
From: Developing science gateways for drug discovery in a grid environment
Integration of FlexScreen into Pipeline Pilot workflows. Pipelines 1 and 2 read and format the ligand database and receptor files. In Pipeline 3 the input molecules are received and the docking simulation parameters are specified. Then the FlexScreen component performs the SOAP calls and runs the calculations on the HPC resources. Finally the results are processed and presented in an interactive table format