Developing Science Gateways at Various Levels of Granularity Using WS-PGRADE/gUSE - Science Gateways for Distributed Computing Infrastructures - page 116

Figure 8.4 illustrates the custom user interface of the molecular docking gateway
that was developed using the ASM API. The customized gateway enables biosci-
entists to easily parameterize, submit, and monitor docking experiments, and they
can also visualize input and output molecules.
The upper panel of the

gure shows the con guration phase, where input

parameters and files of the docking experiment are speci ed and uploaded. The

interface provides detailed description of the required file or parameter and per-

forms basic checks regarding the provided values. The lower panel shows the
results of the simulations. The generated output and log

files can be easily down-
loaded by the user for further analysis. Moreover, the molecules can be visualized
providing, a more intuitive way for bioscientists to analyze the results.

Fig. 8.4 Custom user interface for the molecular docking gateway