Macs in Chemistry

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Molecular Materials Informatics Apps

 

Molecular Materials Informatics, Inc have been busy recently with updates to many of their applications

The following mobile apps have all been updated

PolyPharma Poly-pharmacology of molecular structures: use structure activity relationships to view predicted activities against biological targets, physical properties, and off-targets to avoid. Calculations are done using Bayesian models and other kinds of calculations that are performed on the device.

Green Lab Notebook allows recording of multistep chemical reactions, using molecular structure, name and stoichiometry as the primary components. When quantities are provided, interconversions are calculated automatically, and green chemistry metrics are shown.

SAR Table app is designed for creating tables containing a series of related structures, their activity/property data, and associated text. Structures are represented by scaffolds and substituents, which are combined together to automatically generate a construct molecule. The table editor has many convenience features and data checking cues to make the data entry process as efficient as possible.

MolPrime is a chemical structure drawing tool based on the unique sketcher from the Mobile Molecular DataSheet (MMDS).

Approved Drugs app contains over a thousand chemical structures and names of small molecule drugs approved by the US Food & Drug Administration (FDA). Structures and names can be browsed in a list, searched by name, filtered by structural features, and ranked by similarity to a user-drawn structure. The detail view allows viewing of a 3D conformation as well as tautomers. Structures can be exported in a variety of ways, e.g. email, twitter, clipboard.

Green Solvents reference card for chemical solvents, with data regarding their "greenness": safety, health and environmental effects.

For the desktop the OS X Molecular DataSheet (XMDS) is an interactive cheminformatics tool for viewing and editing molecular structures, chemical reactions and data. It is designed to be instantly intuitive to anyone who has used a Mac, a spreadsheet and any chemical structure sketcher.

xmds


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