Remote Screening Monitor

The Remote Screening Monitor node allows for monitoring of remote screening jobs and for downloading of results. Additionally, the input pharmacophores used for a particular screening job can be downloaded.

Options

Load Remote Screening Jobs

Overview

The table shown in this tab offers information about presently running remote screening jobs. You can easily follow the percental progress of your jobs and have a view on job names, screened compounds, hits and other relevant details. Used screening databases of each remote screen are visible and it is possible to monitor the progress of the screening experiment’s sub-jobs. To open currently running, previously finished or canceled remote screening jobs, select them by clicking on the respective row of the table.

OK / Apply

After selection of a remote screening job, the node can be run. This will download the virtual screening hit compounds for the selected remote screening job and the respective input pharmacophores.

Cancel

The blue square in the top right cancels execution of the currently selected remote screening job.

Delete

The X-icon in the top right delketes the selected remote screening job with all its associated data on the connected remote cluster machine.

LigandScout Server

Overview

The LigandScout Server Settings are required for establishing a connection to a LigandScout Server instance used for remote execution on High Performance Computing clusters. See chapter Remote Execution for more details on these features.

IP or hostname

Sets the IP or hostname of the cluster machine that the LigandScout Server is running on.

Port

Sets the port that the LigandScout Server is listening on.
(Default: 8080)

SSH Port

Sets the port used for the SSH protocol on the server host.
(Default: 22)

User

This field should be set to your username on the remote cluster.

Identity File

Sets the path to the secret key file used to authenticate with the remote cluster.

Use Password

If selected, a password can be used instead of the secret key file. Please beware that the password has to be stored on this computer. It is therefore recommended to use an identity file.

Use intermediate Host

If selected, the below settings will be enabled. Usage of an intermediate host allows to tunnel the connection through another host and this way reach otherwise inaccessible clusters. This can be necessary if a firewall restricts access from outside your organizational network or if a gateway host is required to access the remote cluster.

IP or hostname

Sets the IP or hostname of the intermediate host that has access to the remote cluster.

SSH Port

Sets the port used for the SSH protocol on the intermediate host.
(Default: 22)

User

This field should be set to your username on the intermediate host.

Identity File

Sets the path to the secret key file used to authenticate with the intermediate host.

Use Password

If selected, a password can be used instead of the secret key file. Similar to above, please beware that the password has to be stored on this computer. It is therefore recommended to use an identity file.

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