Community
|
With recent releases of StarDrop we've been gradually increasing the number of ways that users can customise the things StarDrop can do for them (running proprietary or third party models, getting data via Pipeline Pilot, Python scripting etc.). We don't always want to include every idea in an actual release but we're going to use this section to provide extras that you can choose to download if they look interesting. We're also going to use this to try out some new ideas so that you can tell us exactly what you think. It's currently only possible for the StarDrop team to submit content to this section but if you have anything you'd like to make available for other users then let us know and we'll help you get it up here (and make sure you get the credit for it!). |
|
Popular Downloads
Topological Polar Surface Area - Including S and P
In J. Med. Chem., 2000, 43 (20), pp 3714–3717, Ertl et al. propose the calculation of two polar surface area values, the first reports the PSA for Nitrogen and Oxygen atoms only, the second also includes Sulfur and Phosphorus in the calculation.
The default TPSA model in StarDrop is the first of these models, including only N and O. This was chosen based on feedback from users. However, we have also created a StarDrop model for the more general model for those who wish to use this definition. Instructions on how to download and install the model are available on the following pages, along with the model file itself...
HTS Promiscuity Alerts
This model is based upon the following work published by Pearce et al.
Pearce BC, Sofia MJ, Good AC, Drexler DM, Stock DA. An empirical process for the design of high-throughput screening deck filters. J Chem Inf Model. 2006;46:1060–1068.
Based upon the data published, this model can be downloaded and used with StarDrop 4.2 and onwards. If you've not used custom models before, details on how the model was built and how to install it are available on the following pages, along with the model file itself...
StarDrop Models in Pipeline Pilot
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...
Community
Login
- StarVue Announcement in Optibrium News & Announcements by Matt Segall
- See StarDrop v4.3 at Molecular Medicine Tri-Conf. in Optibrium News & Announcements by Matt Segall
- StarDrop v4.3 Rolled Out in Optibrium News & Announcements by Matt Segall
- Topological Polar Surface Area - Including S and P by Matt Segall
- HTS Promiscuity Alerts by Ed Champness
- StarDrop Models in Pipeline Pilot by Ed Champness
Optibrium™, StarDrop™, Glowing Molecule™ and Auto-Modeler™ are trademarks of Optibrium Ltd.