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Category Archives: Mobile Chemistry

Medicinal Chemistry App from RSC goes live on iTunes

Today I received notification that an app to accompany a forthcoming RSC book ” The Handbook of Medicinal Chemistry: Principles and Practice” went live on iTunes.

“The Medicinal Chemistry Toolkit app is a suite of resources to support the day to day work of a medicinal chemist. Based on the experiences of medicinal chemistry experts, we developed otherwise difficult-to-access tools in a portable format for use in meetings, on the move and in the lab. The app is optimised for iPad and contains calculator functions designed to ease the process of calculating values of: Cheng-Prusoff; Dose to man; Gibbs free energy to binding constant; Maximum absorbable dose calculator; Potency shift due to plasma protein binding.

If you have an iPad then you can download the app from here.

The book itself will be published in November 2014 and will provide a comprehensive, everyday resource for a practicing medicinal chemist throughout the drug development process

The app will be updated on an ongoing basis with new algorithms and calculators so make sure you check back or update when it tells you.

MedChemToolkit

. “

 
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Posted by on August 29, 2014 in Mobile Chemistry, RSC Publishing

 

Accessing Royal Society of Chemistry resources and making chemistry mobile

This is a presentation I gave at the ACS Dallas meeting on March 19th 2014

Accessing Royal Society of Chemistry resources and making chemistry mobile

The ongoing drive towards mobile devices is now simply one of generic ubiquity. It is less an issue of whether a scientist has a mobile device but rather what brand, what generation and what apps do they have installed. Chemistry has fast been moving to mobile devices for a number of years now and today is it possible to draw chemical compounds, perform searches of databases both on device and in the cloud. Modeling of data using server based platforms is increasing in scope and capabilities. The Royal Society of Chemistry was early in recognizing the potential power of mobile platforms in terms to allowing scientists to access data and the benefits of such devices to allowing students access to data and content. This presentation will provide an overview of our efforts to date in supporting chemistry technologies on mobile devices and our recent developments in this domain.

 

 

Accessing chemical health and safety data online using Royal Society of Chemistry resources

This is the second presentation I gave at the ACS Meeting in Indianapolis

Accessing chemical health and safety data online using Royal Society of Chemistry resources

The internet has opened up access to large amounts of chemistry related data that can be harvested and assembled into rich resources of value to chemists. The Royal Society of Chemistry’s ChemSpider database has assembled an electronic collection of over 28 million chemicals from over 400 data sources and some of the assembled data is certainly of value to those searching for chemical health and safety information. Since ChemSpider is a text and structure searchable database chemists are able to find relevant information using both of their general search approaches. This presentation will provide an overview of the types of chemical health and safety data and information made available via ChemSpider and discuss how the data are sourced, aggregated and validated. We will examine how the data can be made available via mobile devices and examine the issue of data quality and its potential impacts on such a database.

 

 

Apps and approaches to mobilizing chemistry from the Royal Society of Chemistry

This is the first presentation I gave at the ACS Meeting in Indianapolis

Apps and approaches to mobilizing chemistry from the Royal Society of Chemistry

Mobilizing chemistry by delivering data and content from Royal Society of Chemistry resources has become an important component of our activities to increase accessibility. Content includes access to our publications, our magazine content and our chemistry databases. Mobile devices also allow us to deliver access to tools to support teaching, game-based learning, annotation and curation of data. This presentation will provide an overview of our varied activities in enhancing access to chemistry related data and materials. This will include providing data feeds associated with RSC graphical databases, our experiences in optical structure recognition using smartphone apps and our future vision for supporting chemistry on mobile devices.

 

Green Solvents and Lab Solvents Mobile Apps Now Sponsored by #RSC

It has been a pleasure working with Alex Clark and Sean Ekins on mobilizing chemistry in the past couple of years. It was only fitting that RSC sponsored the mobile apps known as Green Solvents and Lab Solvents. We hope that chemists around the world take the benefit from these apps and get great value from them in their work!!! This adds to the array of Chemistry apps that RSC is involved with delivering to the community including our ChemSpider Mobile app on Android and iOS, our Natural Product Updates Alerts app. We also continue to work on the ChemGoggles app for optical structure recognition.

The Royal Society of Chemistry (RSC) announced they have sponsored the Green Solvents and Lab Solvents mobile apps for a year.

Green Solvents and Lab Solvents are innovative apps for the iOS and Android platforms that list solvents and their scores versus various environmentally relevant properties. They are based on published data that had not been widely disseminated in conveniently available media. The apps are freely available and were developed by Dr. Alex M. Clark at Molecular Materials Informatics (MMI, Montreal, Canada) after an initial idea from Dr. Sean Ekins at Collaborations in Chemistry (CIC, Fuquay Varina, USA).

“These apps are first class examples of how green chemistry data can be delivered to a mobile device and complement other apps such as ChemSpider Mobile, which we have developed with Alex.” said Antony J. Williams, VP Strategic Development for Royal Society of Chemistry. “We are honoured to support such efforts that raise awareness of green chemistry and educate the public and serve a need for scientists in the lab”.

“It is really wonderful validation of these apps that an organisation such as the RSC would sponsor Green Solvents and Lab Solvents and this will help to further raise their visibility to scientists globally” said Alex Clark, owner of Molecular Materials Informatics. “Our recent publication in ACS Sustainable Chemistry and Engineering on the development of these apps has provoked a great deal of interest in how such datasets can be appified”.

*Reference

ACS Sustainable Chem. Eng., 2013, 1 (1), pp 8–13

 
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Posted by on February 27, 2013 in Mobile Chemistry

 

New Natural Products Updates App from RSC

We at RSC are fully committed to a mobile vision in terms of access to articles, data, our databases, services and…well…let’s see what the future brings! I’ve been fascinated with mobile chemistry for a couple of years now and co-authored a number of relevant articles in this area…

A.J. Williams and H. Pence, Smart Phones, a Powerful Tool in the Chemistry Classroom, J. Chem. Educ. 2011, 88 (6), pp 683–686. Link

Mobilizing Chemistry in the World of Drug Discovery, A.J. Williams, S. Ekins, R. Apodaca, A.Clark and J. Jack, Drug Discovery Today, 16:928-939

Open Drug Discovery Teams: A Chemistry Mobile App for Collaboration, S. Ekins, A.M. Clark, A.J. Williams, Molecular Informatics 31 (8), 585-597, 2012 Link

Redefining Cheminformatics with Intuitive Collaborative Mobile Apps, A.M. Clark, S. Ekins, A.J. Williams, Molecular Informatics 31 (8), 569-584, 2012 Link

Incorporating Green Chemistry Concepts into Mobile Chemistry Applications and Their Potential Uses, S. Ekins, A.M.Clark and A.J. Williams, ACS Sustainable Chem. Eng., 2013, 1 (1), pp 8–13, http://pubs.acs.org/doi/abs/10.1021/sc3000509

Cheminformatics workflows using mobile apps, A. Clark, A.J. Williams and S. Ekins, Chem-Bio Informatic Journal, Vol. 13, pp.1-18 (2013) https://www.jstage.jst.go.jp/article/cbij/13/0/13_1/_pdf

In parallel we have been VERY active in supporting the delivery of Mobile Apps such as ChemSpider mobile for BOTH iOS and Android written by Alex Clark. In parallel we have been working on a couple of new apps and now we release, for Android only at present, our new NPU Alerts application. NPU stands for Natural Product Updates, one of the RSC graphical Databases as shown here: LINK.

What Dmitry Ivanov, one of our team, has produced is an Android App that displays the latest batch of structures in an “issue” of the database, produced monthly. It displays up to 200 compound structures and the links out to both ChemSpider and the relevant record on the graphical abstracts database. It is MUCH easier for a scientist to recognize structure class by looking at a structure representation compared with a chemical name like hexamethylchickenwire. A user of the app can quickly browse the chemical structures and click on the relevant compound for more information.

This is the first example of us displaying “structure flows” like this from a graphical abstract database. The first of many. it is not difficult to envisage extending this to supporting structure flows for each issue of a journal…right!?

Please go and try out the app and give us your feedback….it can be downloaded here: LINK

NPU Alerts

 
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Posted by on February 13, 2013 in Mobile Chemistry, RSC Publishing, SciMobile Apps Wiki

 

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ChemSpider Mobile on iOS and Android

ChemSpider Mobile has become a very popular app and is now available on both iOS and Android. There have been thousands of downloads of the iOS version and even though the Android version was only released recently downloads for that platform are also increasing at pace.

apps

Details about the app are on the Molecular Materials Informatics site here. Enjoy!!!

 

 

 

 
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Posted by on January 24, 2013 in Mobile Chemistry

 

Our New Publication: Cheminformatics workflows using mobile apps

Today an article authored with Alex Clark and Sean Ekins was released online. The article “Cheminformatics workflows using mobile apps” is free to access here and is one in our recent series of articles regarding how mobile devices are increasing in capability, influence and utility.

I’ve been involved with a number of articles on Mobile in the past year as listed below….the majority of these with Alex and Sean!!!!

A.J. Williams and H. Pence, Smart Phones, a Powerful Tool in the Chemistry Classroom,  J. Chem. Educ. 2011, 88 (6), pp 683–686. Link

Mobilizing Chemistry in the World of Drug Discovery, A.J. Williams, S. Ekins, R. Apodaca, A.Clark and J. Jack, Drug Discovery Today, 16:928-939

Open Drug Discovery Teams: A Chemistry Mobile App for Collaboration, S. Ekins, A.M. Clark, A.J. Williams, Molecular Informatics 31 (8), 585-597, 2012 Link

Redefining Cheminformatics with Intuitive Collaborative Mobile Apps, A.M. Clark, S. Ekins, A.J. Williams, Molecular Informatics 31 (8), 569-584, 2012 Link

Incorporating Green Chemistry Concepts into Mobile Chemistry Applications and Their Potential Uses,  S. Ekins, A.M.Clark and A.J. Williams, ACS Sustainable Chem. Eng., 2013, 1 (1), pp 8–13, http://pubs.acs.org/doi/abs/10.1021/sc3000509

The abstract for our latest publication is listed below:

“We are perhaps at a turning point for making cheminformatics accessible to scientists that are not computational chemists. The proliferation of mobile devices has seen software or ‘apps’ developed that can be used for sophisticated chemistry applications. These apps can offer capabilities to the practicing chemist that are approaching those of conventional desktop-based software, while still apps tend to be focused on a relatively small range of tasks. Mobile apps that can pull in and integrate public content from many sources relating to molecules and data are also being developed. Apps for drug discovery are already evolving rapidly and are able to communicate with each other to create workflows, as well as perform more complex processes, enabling informatics aspects of drug discovery (i.e. accessing data, modeling and visualization) to be done anywhere by potentially anyone. We will describe how these cheminformatics apps can be used productively and some of the future opportunities that we predict.”

 

Putting chemistry into the hands of students #ACSPhilly

I had the privilege of co-chairing a session on Mobile Chemistry today with Harry Pence. The session was “Mobile devices, augmented reality, and the mobile classroom”

Putting chemistry into the hands of students – chemistry made mobile using resources from the Royal Society of Chemistry

The increasing prevalence of mobile devices offers the opportunity to provide chemistry students with easy access to a multitude of resources. As a publisher the RSC provides a myriad of content to chemists including an online database of over 26 million chemical compounds, tools for learning spectroscopy and access to scientific literature and other educational materials. This presentation will provide an overview of our efforts to make RSC content more mobile, and therefore increasingly available to chemists. In particular it will discuss our efforts to provide access to chemistry related data of high value to students in the laboratory.  It will include an overview of spectroscopy tools for the review and analysis of various forms of spectroscopy data.

 

Introducing ChemGoggles at the American Chemical Society Fall meeting

ChemGoggles? What on earth is ChemGoggles? Is this a pair of safety specs for chemists? No…what would be the fun, and the cheminformatics (!!), in that? ChemGoggles will be shown at the ACS meeting in Philadelphia in a couple of weeks and will be a very early display of our venture into the development of an Android app for “photographing” an image of a chemical and searching the ChemSpider database. It will be a matter of finding an image of a chemical (paper, publication etc), taking a photo using an Android device, using structure recognition software to convert the image to a chemical and then searching ChemSpider. It will be imperfect, an early version, but nevertheless a tantalizing display of some of the new directions we are presently taking at the Cheminformatics group here at RSC.

 
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Posted by on August 16, 2012 in Mobile Chemistry

 
 
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