Mobile Molecular DataSheet

iPhone OS

BlackBerry

MolSync

SAR Table

MolPrime

Other Apps

Technical

Literature

Collaboration

Stories

Mobile Molecular DataSheet


The following articles introduce a variety of capabilities of the Mobile Molecular DataSheet, for both the supported platforms: Apple's iOS and BlackBerry OS. Both of these products have very similar features, but have been extensively customised to fit the capabilities of the devices on which they run.


iPhone OS


These articles apply to iPhone, iPad and iPod devices:

BlackBerry


These articles apply to all BlackBerry devices that run OS 5.0 or later:

MolSync


MolSync is an iOS app which provides data synchronisation with cloud-based storage repositories, and integration with other apps, such as the Mobile Molecular DataSheet.


SAR Table


SAR Table is an iOS app that simplifies the process of creating a series of structures made up of scaffolds and substituents. The specialised user interface is supplemented by powerful algorithms and graphics output features for manuscript preparation.


MolPrime


MolPrime is a simplified app that provides selected functionality derived from the Mobile Molecular DataSheet, such as structure drawing, molecule communication and property calculation. The MolPrime app is free, while MolPrime+ is almost free.

Other Apps


The following apps are available for the iOS platform (iPhone, iPod and iPad), based on technology from the Mobile Molecular DataSheet:

Technical


The following documents describe some of the technical details of software produced by Molecular Materials Informatics, Inc.

Literature


Publications by Molecular Materials Informatics in peer-reviewed scientific journals:

  • Alex M. Clark: "Basic primitives for molecular diagram sketching", Journal of Cheminformatics 2, 8 (2010) link
  • Antony J. Williams; Sean Ekins; Alex M. Clark; James Jack, J.; Richard L. Apodaca: "Mobile apps for chemistry in the world of drug discovery", Drug Discovery Today 16, 928-939 (2011) link
  • Alex M. Clark: "Accurate Specification of Molecular Structures: The Case for Zero-Order Bonds and Explicit Hydrogen Counting", Journal of Chemical Information and Modeling 52, 3149-3157 (2011) link (articles-on-request)
  • Alex M. Clark; Sean Ekins; Antony J. Williams: "Redefining Cheminformatics with Intuitive Collaborative Mobile Apps", Molecular Informatics 31, 569-584 (2012) link
  • Sean Ekins; Alex M. Clark; Antony J. Williams: "Open Drug Discovery Teams: A Chemistry Mobile App for Collaboration", Molecular Informatics 31, 585-597 (2012) link
  • Sean Ekins; Alex M. Clark; Antony J. Williams: "Incorporating Green Chemistry Concepts into Mobile Chemistry Applications and Their Potential Uses", ACS Sustainable Chemistry and Engineering 1, 8-13 (2013) link
  • Sean Ekins; Alex M. Clark; Antony J. Williams: "Cheminformatics workflows using mobile apps", Chem-Bio Informatics Journal 13, 1-18 (2013) link
  • Sean Ekins; Chris L. Waller; Mary P. Bradley; Alex M. Clark; Antony J. Williams: "Four disruptive strategies for removing drug discovery bottlenecks", Drug Discovery Today 18, 265–271 (2013) link
  • Sean Ekins; Alex M. Clark; Malabika Sarker: "TB Mobile: a mobile app for anti-tuberculosis molecules with known targets", Journal of Cheminformatics 5, 13 (2013) link
  • Alex M. Clark: "Rendering Molecular Sketches for Publication Quality Output", Molecular Informatics 32, 291-301 (2013) link
  • Sean Ekins; Richard Pottorf; Robert C. Reynolds; Antony J. Williams; Alex M. Clark; Joel S. Freundlich: "Looking Back to the Future: Predicting in Vivo Efficacy of Small Molecules versus Mycobacterium tuberculosis", Journal of Chemical Information and Modeling 54, 1070–1082 (2014) link
  • Alex M. Clark; Sean Ekins; Malabika Sarker: "New target prediction and visualization tools incorporating open source molecular fingerprints for TB Mobile 2.0", Journal of Cheminformatics 6, 38 (2014) link
  • Alex M. Clark; Michael-Rock Goldsmith; Christopher Grulke; Antony Williams; Sean Ekins: "Mobile modeling in the molecular sciences", McGraw-Hill Yearbook of Science and Technology (2014) link
  • Alex M. Clark; Barry A. Bunin; Nadia K. Litterman; Stephan C. Schürer; Ubbo Visser: "Fast and accurate semantic annotation of bioassays exploiting a hybrid of machine learning and user confirmation", PeerJ 524 (2014) link
  • Christopher A. Lipinski; Nadia K. Litterman; Christopher Southan; Antony J. Williams; Alex M. Clark; Sean Ekins: "The parallel worlds of public and commercial bioactive chemistry data", Journal of Medicinal Chemistry just accepted (2014) link

Freely redistributable white-papers:

  • Alex M. Clark; Maurizio Bronzetti; Steven M. Muskal: "Reaction101 and Yield101: Two mobile apps for chemistry with pedagogical value", White-paper (2011) link

Collaboration


Stories


These articles are less dry and contain a higher proportion of opinion and anecdotes:

For articles relating to the exploits of Molecular Materials Informatics, see the Cheminformatics 2.0 blog (http://cheminf20.org). Content is added in a timely manner, often describing features that are fresh out the door, or still in development.

For a wiki site dedicated entirely to mobile apps for science, see: SciMobileApps.