SteinBlog

A molecular informatics weblog

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Therapeutic Applications of Computational Biology and Chemistry: TACBAC 2010

December 8th, 2009 · Open Science

We are pleased to announce that a draft programme is now available for the following Wellcome Trust Scientific Conference:

Therapeutic Applications of Computational Biology and Chemistry: TACBAC 2010

1st March – 3rd March 2010

Wellcome Trust Conference Centre, Wellcome Trust Genome Campus, Hinxton, Cambridge, UK

With the US National Institute of Health’s Molecular Library Initiative and the EMBL-European Bioinformatics Institute’s chemogenomics and cheminformatics programmes, large-scale drug discovery and biological screening data have entered the public domain. We are also witnessing the first efforts to sequence individual human genomes, and are making impressive progress in understanding the genomes of some of the world’s most significant disease-causing organisms. Integration of genomic sequence information with proteomics and metabolomics data provides an unprecedented chance to systematically attack disease on a molecular level. Open access to bioinformatics and cheminformatics data also opens up exciting new opportunities for academic–industrial collaboration. TACBAC 2010 will bring together experts from both the biomedical and the computational domains to explore these novel developments, discuss how to overcome the major challenges, and create new opportunities for applying computational biology and chemistry to disease management and prevention.

Further Information, draft programme & Registration:

http://registration.hinxton.wellcome.ac.uk/display_info.asp?id=177

Abstract deadline: 11th January 2010

Registration closes: 18th January 2010

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PhD studentships in Cheminformatics and Chemogenomics at the European Bioinformatics Institute, Cambridge, UK

November 25th, 2009 · Open Science

The European Bioinformatics Institute (EBI) in Hinxton, Cambridge, UK, invites applications for PhD studentships in cheminformatics and chemogenomics. There are open positions in the groups of Christoph Steinbeck (Cheminformatics and Metabolism) and John Overington (Chemogenomics). The successful applicant will be able to choose from a variety of different subtopics of these fields and will be enrolled with the University of Cambridge.

The application procedure is outlined at http://www.ebi.ac.uk/training/Studentships/

The deadlines are:
Registration deadline 01 December 2009
Application deadline 15 December 2009

We are looking forward to receiving your application.

Christoph Steinbeck and John Overington

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Free software session at 5. GCC in Goslar

November 8th, 2009 · Open Science

I just opened the Free Software Session at the 5th German Conference on Cheminformatics in Goslar, German. I’m not saying much other than this conference is being twittered about and you’ll find out a lot about it. Here are my slides.

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Reports from a quest for quality and silence: The Marriott Metro Center in Washington, DC

October 12th, 2009 · Open Science

In the roomsI’ve decided to merge my two blogs which, so far, I wanted to keep separate because of their potentially different readership. But now I think that they are just two connected aspects of my life and, hey, a weblog should report about exactly this. Within certain boundaries, of course :-) .

So, while Steinblog was about my scientific life and event or news related to it, my travel blog reported about two other aspects, the need to travel a lot and the better and less good places that I encounter as well as my passion for good food (liquid and solid) and the places where you get it. I called this travel blog “Reports from a quest for quality and silence” because that’s what it is. And quality and silence is hard to find.

A short while ago I stayed at the Marriott Metro Center in Washington during the 2009 ACS Fall National Meeting. The first night was good, the room is nice and reasonably quiet, as requested. My satisfaction received a first hit when I tried to have breakfast the morning after and, after being seated, found myself  between two competing sources of loud music, one from the lobby and one from the bar in the breakfast restaurant. So much for my quest for silence :-) The local starbucks did a much better job, so I had breakfast there. Overall, the Marriott Metro Center gets a good rating:

Location: 8/10, two blocks away from the conference center, $50 by taxi from the airport.

Room: 7/10 Could be bigger but well fitted with everything you need. Nice wide LCD TV. Internet for $12 a day.

Lobby and Chill-out areas: 5/10. Lobby area is too small, as is the seating area with too few sofas and chairs.

Breakfast: 3/10 See above. Couldn’t really test it but even without the music the place feels a bit like eating in the middle of a highway.

Room Service and Laundry: 8/10, Fast, reliable.

Concierge: 8/10 Very friendly and professional.

Gym: 9/10, well equipped, spacey, every machine you need, yoga mats available.

Overall, my impression was more like 7/10.

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Web chemistry components in JavaScript

October 8th, 2009 · Open Science

non-chem doodle by Dan Paluska

non-chem doodle by Dan Paluska

Colleague Noel O’Boyle has already reported it: There is now an open collection of javascript-based chemistry components for the web, called ChemDoodle, released under GPL license by iChemLabs, inc. The stuff looks really neat.

The collection comprises viewers, an editor, a look-up component (try entering accession numbers such as “1″, “2″ or “3″ (you get the point?)) and more. The interesting part is that no java applet needs to be loaded and things are supported by the browser directly. This does not mean that they didn’t have to go through a hell of compatibility testing.

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Some seats left at German Conference on Cheminformatics 2009

October 8th, 2009 · Open Science

In Goslars old town ((c) Philipp Andre)

In Goslar's old town ((c) Philipp Andre)

There are a few seats left for the 5th German Conference on Cheminformatics in Goslar and we’ll extend the deadline a bit to give you the chance to register if you haven’t done so.

The GCC is a great chance to meet with around 200 other participants from all areas of life science informatics and listen to talks about the latest research in the field. This year we have an exciting collection of keynote speakers with topics ranging from modelling of biological systems and systems chemistry via computer-aided material design to the latest developments in ChemSpider.

The program is complemented by 60 posters and again prices will be awarded for the three best posters.

Goslar itself is a wonderful place to visit, with its two UNESCO world heritage sites, the old town centre and the ore mine.

We are looking forward to meeting you in Goslar. Registration is still open.

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1st Call for Papers: Computational Aspects of Metabolomics (CINF Symposium, ACS Spring 2010)

September 7th, 2009 · Chemoinformatics, Conferences and Meetings, Hot Science, Life of Chris, Open Science, Scientific Culture

First Call for Papers:
Computational Aspects of Metabolomics
239th ACS National Meeting
San Francisco, March 21-25, 2010
CINF Division

We now invite papers for our symposium on computational aspects of Metabolomics at the 239th National Meeting
of the American Chemical Society (ACS) in San Francisco next spring.

Metabolomics studies the occurrence and change of concentrations of small molecular weight chemical compounds (metabolites) in organisms, organs, tissues, cells and ultimately cell compartments in the context of environmental changes, disease or other boundary conditions. It does this by means of spectroscopic and chromatographic techniques and by observing at once not only a few but all compounds visible to the particular technique used. As such, it is a field at the boundary between chemistry and biology, helping to answer biological questions using analytical chemistry and cheminformatics techniques.

The metabolomics symposium at the 239th ACS national meeting in San Francisco invites submissions of talks about computing, informatics as well as chemical information aspects of metabolomics. Topics could include the analysis of metabolomics experiments, metabolomics databases, computer-assisted structure elucidation of metabolites and more. Abstracts may be submitted via http://abstracts.acs.org. You’ll find the metabolomics session as part of the CINF division symposiums. Deadline is October 19, 2009. In case of questions, please email Christoph Steinbeck at steinbeck@ebi.ac.uk.

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First paper in Journal of Cheminformatics reaches “highly accessed” status

July 23rd, 2009 · Chemoinformatics, Open Science, Publishing, Scientific Culture

Our new Journal of Cheminformatics has as of today, 22/07/09, published 11 papers since its launch in March of this year. One of those 11 papers has now reached the “highly accessed” status after it has recently been downloaded more than 1000 times. This is time for a celebration since it again demonstrates the superior model of Open Access publications.

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What do we expect from a chemical structure editor applet?

July 11th, 2009 · ChEBI, Chemistry Development Kit, Chemoinformatics, JChemPaint, Open Science, Open Source, Scientific Culture

My team at the EBI maintains a couple of databases [1,2,3] dealing with various aspects of (bio-) organic chemistry. All of them need chemical structure editor applets where users can specify queries for substructure searches and which are used by our curators for data entry.The development of these databases is funded by the European Union and the BBSRC. We have a long-standing history of promoting open access to scientific publications and data, and of publishing our software as open source projects [e.g. 4,5] and we are therefore delighted that our funding agencies now promote these principles and support us in our goal to make all of our tax-payer funded research and development openly available. In all of our recent grants we have promised to deliver the software infrastructure of our databases as open source software to the scientific community.

Now, this does of course include the chemical structure editor mentioned above. As a pure coincidence :-) , I had started a chemical structure editor in the late 1990s, called JChemPaint, which was later influenced a lot contribution from Egon Willighagen and others. JChemPaint experienced several rounds of re-architecture but for some reason it was never really considered to be production-ready.

We are now taking another go at it, at its applet version to be precise. And this time my charming profession team will give it a try and I’m confident that this time we’ll get it right. The fact that we are not alone in developing JChemPaint is both boon and bane. Everyone in an open source project is happy about harvesting the man-power of others but on the other hand you loose some control. While we, for example, are looking at the applet from a usability and GUI perspective, Egon and Arvid at Uppsala do a re-architecturing of the controler (the piece of software dealing with the user input) in order to make it maintainable through modularization.

So, in order to get an idea of what we actually need, we decided to do an analysis of a) existing structure editor applets and what they to well and not so well and b) how our curators do their work. For the latter, we did a screen recording of our curators’ work and looked at the type of functionality they used and how they did this (keyboard shortcuts, mouse, buttons, menus). The preliminary results are available on the JChemPaint wiki and we are more than happy to receive input from the community about this.

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Open Data goes Mainstream

July 1st, 2009 · Open Science

My favorite German computer magzine C’t has an extensive 8-page article about open science and open data (”Rip – Mix – Publish” :-) ). Peter Murray-Rust is cited and so is Jean-Claude Bradley. The article  also speaks about the German National Library of Science and Technology’s (TIB) project to DOI-tag data. In this context: Together with the TIB Hannover and colleagues from FIZ Chemie Berlin and the University of Paderborn, I’m currently working on a DFG-funded feasibility study about storage of primary research data in Chemistry. We are looking at the types and amounts of data to be stored as well as a technical infrastructure to support the scientist in this endeavor.

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