MolPrime+ Feature Overview

<p>Produce and feature overview for the MolPrime+ app for iOS.</p

Pistoia Alliance App Strategy

<p>Presentation to the American Chemical Society (New Orleans, April 2013) describing the app strategy of the Pistoia Alliance.</p

Lessons learned from the parallel universe of consumer electronics: Making Computer Aided Drug Design work on the platforms of the future

<p>Poster presented at the Gordon Research Conference: Computer Aided Drug Design 2015, describing a range of chemistry functionality that has been made to work on mobile apps. Each of these workflows involved removing a variety of barriers to adoption, both technical and sociological. The result is a strong platform for chemical informatics in drug discovery that has been tailored to the extremely high user experience required for the realm of consumer electronics. This is interesting not only for mobile apps, but also modern desktop or web applications, as customer expectations continue to rise to match those of other industries.</p

Open Drug Discovery Teams at Hacking Health Montreal

<p>Alex Clark of Molecular Materials Informatics (http://molmatinf.com) presents the Open Drug Discovery Teams project to the Hacking Health Montreal audience, April 2013.</p

Mobile + cloud: a viable replacement for desktop cheminformatics?

<p>Introduces the prospect of performing cheminformatics workflows using mobile devices for the UI and cloud resources for heavy duty computation. Describes a sample workflow using the SAR Table app to propose potential new drugs for eliminating malaria.</p

Mobile Molecular DataSheet Feature Overview

<p>Product and feature overview for the Mobile Molecular DataSheet (MMDS) app for iOS</p

Cloud hosted APIs for cheminformatics on mobile devices (ACS Dallas 2014)

<p>Mobile apps for cheminformatics are quite powerful on their own, but can be significantly boosted by connecting them with cloud-hosted functionality. This talk explores the range of functionality that can be covered simply by making use of apps with stateless webservices, i.e. anonymous access without persistent data.</p

Inorganic Compounds using Zero-Order Bonds

Most data structures used to represent molecular entities for cheminformatics are underspecified for purposes of representing nonorganic chemical species. Two extensions are proposed: allowing bond orders of 0 and adding an atom property to control the number of inferred attached hydrogen atoms. The case for these two extensions is made by demonstrating the effective representation of a number of unconventional bonding types that cannot be effectively represented by data structures currently in common use. A set of enhancements to the industry standard MDL CTfile format is proposed, which includes a backward compatibility mechanism to maximize interpretability by software that has not been updated to make use of the extensions

Green Solvents (ACS GCI)

<p>List of <a href="http://molsync.com/demo/greensolvents.php">green solvents</a> selected by the <a href="http://portal.acs.org/portal/PublicWebSite/greenchemistry/industriainnovation/roundtable/index.htm">American Chemical Society Green Chemistry Institute</a>.</p> <p>Format: XML DataSheet, used by <a href="http://sketchel.sf.net">SketchEl</a>, <a href="http://molmatinf.com/products.html#mmds">Mobile Molecular DataSheet</a>.</p

Building a mobile reaction lab notebook (ACS Dallas 2014)

<p>Describes how a mobile app is being designed to capture chemical reactions at the planning stage, and to record experimental measurements. The app is designed with a data-pure approach to capturing the cheminformatic content of a reaction, which opens the door to a diverse variety of helpful functionality, such as calculation of green chemistry metrics.</p