 Pipeline Pilot® is the famous graphical workflow programming software from SciTegic/Accelrys. BioSolveIT and SciTegic entered into a comprehensive partnership agreement with the aim of making the BioSolveIT software-tools accessible to all our users via Pipeline Pilot®. Note that these interfaces are available free of charge. However, you will need a separate Pipeline Pilot® license from SciTegic as well as a license for the BioSolveIT-software which can be obtained here.
|
|
Requirements:
| — |
Pipeline Pilot® versions 6.1 and later have been tested and confirmed to work with the packages on this page. |
| — |
only the most recent version of the respective software package is guaranteed to work with the Pipeline Pilot® modules |
|
|
Supported operating systems: Windows and Linux |
|
| testimonials |
|
"Ah, c'est trop facile", Senior Scientist, Sanofi-Aventis |
|
"The way you generate components for PP is very clever. We also use something similar in some of our software, and I have not seen it used by any other ISV. Our users love this feature, and I am sure yours will too!", Guillaume Paillard, Senior Consultant, SciTegic/Accelrys |
|
"Drag&Drop - that's it? - Wow! (speechless)", Application Scientist, Servier |
|
"That is really very, very nice!", Research scientist, Nycomed |
|
"That's fantastic!", Dr. Chido P. Mpamhanga, University of Dundee, UK |
|
| FTrees in Pipeline Pilot® |
|
Similarity searching is a task that needs to be performed routinely and oftentimes in conjunction with tools in a workflow.
 FTrees applications can easily be scripted and automated. With the release of the Pipeline Pilot® components for FTrees, integration with other search tools and workflows is now even simpler.
The package contains 4 new components. The first main component FTrees Calculator appends a Feature Tree descriptor to molecules in the pipeline – the Feature Tree is added to the molecule as a property.
 The second main component FTrees Similarity compares the molecules in the pipeline to queries in a defined query file, and appends the similarity values to the molecules as new properties. The Similarity component can also be used to filter the molecules according to similarity.
The final components FTrees Reader and Writer can be used to save molecules in the pipeline complete with their Feature Tree descriptor in a special format. By using these components, the FTrees Calculator only has to be used once for a set of molecules.
To use FTrees in Pipeline Pilot®, simply
the interface package. Unpack and install the Pipeline Pilot® components. Certainly, please read the documentation within the package for further details.
|
| LeadIT in PipelinePilot® |
|
Performing docking calculations is a routine, yet quite delicate task in every structure-based drug discovery process. Rather than framing it as a black-box approach we have made it particularly target-specific. You can now set up your protein-target for docking guided by an interactive wizard in our new LeadIT-GUI. After having satisfied yourself with the performance of the docking you may export all settings including the protein in a target-specific Pipeline Pilot® module which you can simply drag&drop in a Pipeline Pilot® workflow.
Alternatively you may
a generic LeadIT in PipelinePilot® module. Note that you will still need a Project File (.fxx) produced by the LeadIT-GUI containing all settings and target-specific data. Further note that you need to set manually the location of the LeadIT-executable and potentially also the license file for LeadIT. All of the above will be pre-set properly if you export the LeadIT in PipelinePilot® module from the GUI, which is the recommended way to do it.
|
| FlexS in PipelinePilot® |
|
3D small molecule alignment is the method of choice when it comes to ligand-based design. This can be done routinely in a virtual screening setup using FlexS. In such a scenario the flexible fit may be used as the critical 3D shape filter or the preparation for subsequent tasks such as 3D QSAR or CoMFA.
To use FlexS in PipelinePilot®, simply
the interface package. Unpack and install the Pipeline Pilot® components. Certainly, please read the documentation within the package for further details.
|
| Fragment Spaces in Pipeline Pilot® |
|
Feature Trees Fragment Spaces (FTrees-FS) is a unique technology which enables the user to perform similarity searches in innumerably large compound spaces. Please
the Pipeline Pilot® module comprising such Fragment Space data. This Fragment Space is based on the lead-like set of the ZINC database and contains roughly 60.000 fragments. It was generated using CoLibri with RECAP fragmentation rules and limited to fragments of at most 200 DA.
|
