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Descriptor Calculator

Friday, 09 October 2009 13:34
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Ed Champness

This protocol provides an example of a Pipeline Pilot script which can be directly accessed from within StarDrop. StarDrop provides the ability to access a Pipeline Pilot server and browse all available protocols. Assuming the protocols are configured to report their results in an appropriate way then StarDrop can send data to the Pipeline Pilot server, run the protocol and then receive the results back into a data set. Provided here are two example protocols that take molecule structures as input and then generate a series of descriptor values. There are couple of ways for the protocol to "package" up the results such that StarDrop can receive the results and so these protocols provide examples of the alternative methods. You can download the protocols and read instructions about how to install and use them on the following pages...

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StarDrop Models in Pipeline Pilot

Friday, 09 October 2009 13:35
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Ed Champness

This example Pipeline Protocol demonstrates how to directly access a StarDrop model server and calculate predictions using StarDrop's ADME QSAR models for a set of molecules. This protocol cannot be used without some modification (server details etc. need configuring) and it should be noted that to use this service it is necessary to install the SOAP WebService on an exisiting StarDrop model server and then ensure that there is a license file available to allow access. This protocol, installation instructions and furter information are available on the following pages...

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