It is now a couple of weeks ago since Accelrys offered its customers and prospects to try out a web-enabled version of Synthia, a popular tool for quick estimations of polymer properties. For me, the intellectual fallout of this exercise was a close view on what companies are looking for when thinking about using web applications for their day-to-day research needs. Here are two points I wanted to discuss in this blog:
- Hosted services vs. IP protection
- Zero footprint molecular editors
Hosted services vs. IP protection: As expected for a tool that allows users to test viability of new materials prior to experimental synthesis, our web tool allowed users to sketch their own molecular structures, save them, and run predictions based on those structures. This almost immediately prompted customer responses that an Accelrys hosted trial of this functionality was not an option. Instead, these customers preferred running a trial version within the comfort of their own intranet.
On the other hand, I had the chance to see CCDC’s new web based version of the CSD WebCSD, at this spring’s ACS meeting. Here, hosted services give a great advantage over bi-annual or annual distributions of their popular crystal structure database. Updates to the hosted DB become immediately available to users and IP issues are non-existent, as it is virtually impossible to relate a CSD query to a specific compound in development. Unless of course you use the CSD framework as a repository for your proprietary structures. In this case, while hosting an in-house database install, still all the other benefits of a web application can be enjoyed
Zero footprint molecular editors: Web enabled research tools that cater to chemists and materials scientists will seldom avoid displaying an atomistic representation of a structure at some point. Generally, a scientist will also have to edit a structure or create one from scratch.
Our approach was to allow users pick a molecular editor of their choice that can be invoked from within the webapp. This has the benefit that users can use a tool they are comfortable with and the disadvantage that the web app is “not so zero footprint” any more.
Figure 1: We allowed users to choose between a selection of popular molecular editors. These are of course not thin clients, but traditional thick clients that need to be installed on individual machines.
Looking outside the Accelrys box, the promising candidates to become standards in web-based molecular viewers/editors are Jmol, OpenAstexViewer, and JME. While Jmol follows the classic OpenSource community development model, the AstexViewer and JME have their roots directly in industry research. They have impressive deployments (JME states 10.000 users in over 150 companies) and are used as 3rd party tools by commercial institutions, including the above mentioned CCDC and Accelrys.
The fact that the industry invests, deploys, and shares these tools with peers is the most impressive testimony that scientific web applications are starting to make a mark on today’s R&D environments, even if it’s a zero footprint one.
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