Warr Zone Revisited

We are glad to present Dr. Wendy A. Warr of Wendy Warr & Associates, UK as an Editorial Advisor and columnist of QSAR World.

Dr. Warr has a PhD in Chemistry from Oxford University. She is a Chartered Chemist, a Fellow of the Royal Society of Chemistry and the Chartered Institute of Library and Information Professionals.

She will be meeting you regularly through her columns in this space discussing latest issues and challenges faced by QSAR professionals. Over to Dr. Warr...

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Greetings, new readers!

This should be the first of about eight columns I will contribute to this exciting new portal over the next twelve months. By coincidence rather than by design, this month’s column comes to you direct from the Elsevier MDL European Users’ Group meeting in Strasbourg, France. How might this be relevant to you, scientists who are probably more aligned to computational chemistry than to corporate databases and inventories? Agreed MDL (http://www.mdl.com/) is not in the business of producing innovative QSAR methodologies, but it is the market leader in the pharmaceutical industry when it comes to “data on demand; power for decisions”, to quote the slogan for its Isentris 2.0 platform.

The take home message from this meeting was that the uphill struggle of the establishment of the Isentris platform is a thing of the past and we, the users, can now concentrate on building scientific solutions based on this solid platform. Indeed, out-of-the box solutions have already appeared on schedule. MDL Isentris includes a set of .NET controls for rapid application development that developers can use in the Microsoft Visual Studio environment. The MDL Isentris client and Isentris for Excel were built using these controls.

Isentris for Excel is altogether more powerful and efficient than ISIS for Excel. It allows SAR tables to be built in five minutes; R-group decomposition is much simpler; and there are pivoting features that were impossible with ISIS for Excel. Another solution of particular interest to the current readership is integration of ACD/Labs calculations (and others) into MDL Draw, the tool that allows users to enter structures, reactions and queries. I also watched a demonstration of the use of the technology to cluster compounds based on MDL keys and then, for each cluster, look for the maximum common substructure (MCSS) within result sets. This enables scientists to find a scaffold of relevance, quickly, in a set of results and then further analyze the data based on substitution patterns and bioactivity. There are also links to Spotfire for visual analytics.

Many more Elsevier MDL solutions were discussed at this two-day meeting but I don't want to devote too much space to any one vendor. In the middle of March I hope to attend the CambridgeSoft User Meeting and in June I will be in Budapest for the ChemAxon user meeting. I hope to incorporate some ideas from those meetings (and others) in later columns. I also hope to devote one column to business and strategy issues in the cheminformatics and molecular modeling industries. If any interesting new players enter the field I would certainly hope to feature them and their technologies in another article. Maybe I will also produce an analysis of pipelining/workflow technologies for prototyping cheminformatics applications. Another topic I am considering is an analysis of emerging markets in India and China, for example. Finally, I might cover PubChem and the IUPAC International Chemical Identifier (InChI), but I do want to encourage readers to send me ideas for what they would really like me to write about in future.