Directed synthesis and data analysis tool
OOMMPPAA is a novel computational tool designed to inform compound design by combining structural and activity data. OOMMPPAA uses 3D matched molecular pairs to contextualise both activity and inactivity data in its relevant protein environment. It then identifies pharmacophoric transformations between pairs of compounds and associates them with their relevant activity changes. OOMMPPAA presents this data in an interactive application providing the user with a visual summary of important interactions in the context of the binding site.
Online: you can try out the functionality using openly available CDK2 data
Offline: for using your own datasets we have developed standalone executables. The inputs are (A) a file of complexed ligands, and (B) activity data. The output is a 3D display of all pharmacophoric changes between molecules.
This work is based on the following paper in submission:
I am a DPhil candidate at the University of Oxford. I work between the Structural Genomics Consortium (SGC) and the Oxford Protein Informatics Group (OPIG) for short.
I am sponsored by GlaxoSmithKline and work with their Computational and Structural Chemistry department, developing tools to improve data analysis.
You require the ActiveICM plugin
Download the package here
64 bit IE requires this EXTRA package
NOTE that gtkglext package is required. Instructions here
64 bit download the package here
32 bit download the package here
Install instructions here
Mac download the package here
Any poblems e-mail the mailing list: firstname.lastname@example.org
We have built an interactive and simple UI for OOMMPPAA to aid non-experts in using the tool. Just have a go! OOMMPPAA is built on the twitter bootstrap web framework, meaning it will look beautiful on any screen.
We have gone to great lengths to make the tool easy to install for your own use. Install the software and run it on your own data.
Because OOMMPPAA is written in python, it is cross-platform. We have installed OOMMPPAA on Mac, Windows and Linux. Use our wikis to help you out.
We have made a one click installer for Windows users. No need to install python or any modules. Also no need to worry about module version conflicts, OOMMPPAA comes completely self-contained. A mac equivelant is in the pipeline.
OOMMPPAA is based on Django, which is designed for scalable use. We give full instructions in setting up a robust stack, using modern web-technologies (nginx, gunicorn and django).
You can install OOMMPPAA on your own machine. This allows the tool to be used on your own data and without being connected to the internet.
Any poblems e-mail the mailng list: email@example.com