The first third party app to use the Embedded MMDS molecule sketcher was Mobile Reagents, for the iPhone and iPod form factors. Following close on its heels is iProtein for the iPad, also from Eidogen-Sertanty. iProtein is a free app which provides an entrypoint into Eidogen's vast wealth of curated ligand-receptor structures, which can be located by a variety of methods, including substructure searching.
After downloading iProtein from the iTunes AppStore, run the app:
Tap the bound ligands part of the screen, and a menu will pop up, as shown above. Select the Draw with MMDS button.
The MMDS sketcher will appear. Use it to draw a substructure fragment for a ligand search:
Tap the Search button on the top right. Once the search is complete, the results will be shown in a table:
The Ligand Hit column shows the 2D structure of the ligand, where the matching substructure is highlighted in blue. The ribbon structure of the protein is shown in the PDB column, and an actively rotating 3D model of the active site is shown in the Site column.
Any of these results can be opened in order to find out more information about the complex. For more information about the capabilities of the iProtein app, see the Eidogen-Sertanty site.
The Mobile Molecular DataSheet (MMDS) for iOS is a standalone app which is available on the iTunes AppStore. It provides molecular structure editing, datasheet organisation, access to chemically aware webservices, and data communication by integration with email attachments. The structure editor is based on a uniquely innovative approach to sketching which makes the production of publication-quality diagrams convenient and easy on a palm-sized iPhone, or a page-sized iPad.
A subset of the features of MMDS have been packaged into a distributable binary library, called MMDSLib. The full power of the MMDS structure editor has been encapsulated within a single Objective-C class which can be easily integrated into a third party iOS app.
More information about MMDSLib is available by request.
The structure drawing capabilities of MMDS have been integrated into a third party product, iProtein, which makes the iPad into a query and retrieval tool for protein-ligand complexes.