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Call for Papers – ICCS, 2011

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This has already been posted on some mailing lists, but one more place can’t hurt. The International Conference on Chemical Structures (ICCS) is coming up in June, 2011 at Noordwijkerhout, The Netherlands. I’m on the scientific advisory board and am planning to attend this meeting, as the topics being covered look pretty interesting, especially those focusing on ‘systems’ aspects of cheminformatics and bioinformatics. The abstract submission deadline is January 31, 2011.

C A L L   F O R   P A P E R S
9th International Conference on Chemical Structures
NH Leeuwenhorst Conference Hotel,
Noordwijkerhout, The Netherlands

5-9 June 2011

Visit the conference website at for
more information.

The 9th International Conference on Chemical Structures (ICCS) is
seeking presentations of novel research and emerging technologies for
the following plenary sessions:

o Cheminformatics
> advances in structure representation
> reaction handling and electronic lab notebooks (ELNs)
> molecular similarity and diversity
> chemical information visualization

o Structure-Activity and Structure-Property Prediction
> graphical methods for SAR analysis
> industrialized and large-scale model building
> multi-property prediction and multi-objective optimization

o Structure-Based Drug Design and Virtual Screening
> new docking and scoring approaches
> improved understanding of protein-ligand interactions
> pharmacophore definition and search
> modeling of challenging targets

o Analysis of Large Chemistry Spaces
> mining of chemical literature and patents
> design, profiling and comparison of compound collections and screening sets
> machine learning and knowledge extraction from databases

o Integrated Chemical Information
> advances in chemogenomics
> integration of medical and biological information
> semantic technologies as a driver of integration
> translational informatics

o Dealing with Biological Complexity
> analysis and prediction of poly-pharmacology
> in-silico analysis of toxicology, drug safety, and adverse events
> pathways and biological networks
> druggability of targets

Before and after the official conference program free workshops will be
offered by several companies including BioSolveIT (
and the Chemical Computing Group (

Joint Organizers:
o Division of Chemical Information of the American Chemical Society
o Chemical Structure Association Trust (CSA Trust)
o Division of Chemical Information and Computer Science of the
Chemical Society of Japan (CSJ)
o Chemistry-Information-Computer Division of the Society of German
Chemists (GDCh)
o Royal Netherlands Chemical Society (KNCV)
o Chemical Information Group of the Royal Society of Chemistry (RSC)
o Swiss Chemical Society (SCS)

We encourage the submission of papers on both applications and case
studies as well as on method development and algorithmic work. The final
program will be a balance of these two aspects.

From the submissions the program committee and the scientific advisory
board will select about 30 papers for the plenary sessions. All submissions
that cannot be included in the plenary sessions will automatically be
considered for the poster session.

Contributions can be submitted for any of the above and related areas,
but we also welcome contributions in any aspect of the computer handling
of chemical structure information, such as:

o automatic structure elucidation
o combinatorial chemistry, diversity analysis
o web technology and its effect on chemical information
o electronic publishing
o MM or QM/MM simulations
o practical free energy calculations
o modeling of ADME properties
o material sciences
o analysis and prediction of crystal structures
o grid and cloud computing in cheminformatics

Visit the conference website at for
more information, including details on procedures for online abstract
submission and conference registration.

The deadline for the submission of abstracts is 31 January 2011.

We hope to see you in Noordwijkerhout.

Keith T Taylor, ICCS Chair
Markus Wagener, ICCS Co-Chair

Written by Rajarshi Guha

October 20th, 2010 at 2:56 am

Posted in research

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Another ACS Done

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Finally back home from another ACS National Meeting, this time in San Francisco. While the location is certainly an attraction, there was some pretty nice talks and symposia in the CINF division such as the Visualization of Chemical Data, Metabolomics and Materials Informatics. Credit for these (and all the other) symposia go to the organizers who put in a lot of effort to get an excellent line up of speakers – as evidenced by packed rooms. This time, I finally got round to visiting some of the other division – some excellent talks in MEDI.  As in the past, there was a Blue Obelisk dinner, this time at La Briciola (a fantastic recommendation from Moses Hohman and the CDD crowd) where there was much good discussion.  I got a Blue Obelisk Obelisk from PMR (Cameron Neylon and Alex Wade were also recipients this year).

CINF had some excellent receptions where I got to meet old faces and make some new friends – with many of whom I’ve actually had many virtual exchanges via email or Friendfeed. Here’s a picture of me and Wendy Warr from one of the receptions.

With the meeting over and most of the follow up now, I can take a bit of a break while the last few submissions for the Boston program come trickling in. And then I get down to finalizing the program for the Fall meeting. This fall, we have an excellent line up of symposia including “Data Intensive Drug Design“, “Semantic Chemistry and RDF” and “Structure Activity Landscapes“. At the Fall meeting, I’ll also be chairing a COMP symposium titled “HPC on the Cheap” where an excellent set of speakers will be focusing on various technologies that let users access high performance computing power at a fraction of the price of super computers – stuff like FPGA’s, GPU’s and distributed systems such as Hadoop. This is part of the “Scripting and Programming” series, so expect to see code on the slides!

I’d also like to let people know that in Boston, CINF will be running an experimental symposium consisting of several very short (5 minutes or 8 minutes) lightning talks. But unlike traditional ACS symposia, we’re going to open submissions to this symposia sometime in July and close about 3 or 2 weeks before the meeting itself. In other words, we’re going to be looking for recent and ongoing developments in chemical information and cheminformatics. The title and exact mechanics of this symposium – dates, submissions, reviews and the actual times, slide counts will be announced in the near future at various places. If you think the early ACS deadlines suck, consider submitting a short talk to this symposium.

Overall an excellent meeting in San Francisco and I’m already looking forward to Boston. But in the meantime, time to get back to chewing on data, and finishing up some papers, book chapters and talks.

Written by Rajarshi Guha

March 29th, 2010 at 12:23 am

Another Conference Done

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The CHI RNAi conference is over and will now head back home. Being new to the field of RNAi screening, I’ve been looking for a place (virtual or real) where I can meet other people, especially those working in large scale screening facilities. Reading the literature is certainly useful, but face to face interactions are always richer. I was very pleased to see the meeting was of a high quality. While it wasn’t always cutting edge (most of the work had been published, but is still new to me) there were some very interesting talks ranging from the use of RNAi screens to probe myeloma biology, mTOR addiction and reconstruction of genetic networks to meta-analysis of multiple RNAi screens for the identification of synthetic lethal targets, parallel chemical and RNAi screens and the use of complex phenotypes and their analysis. Of course, a lot of it went over my head – but that was to be expected :) I was also pleasantly surprised to see very few vendor talks – the bulk of the talks were from academics or staff of core facilities..I also got to meet a number of people involved in RNAi screening facilities and had some very enlightening discussions. A lot of things to implement and test when I get back home! Overall a very useful meeting and I hope to make it again next year.

Now, just need to get home and schedule the ACS CINF program for the Spring meeting.

Written by Rajarshi Guha

November 3rd, 2009 at 7:02 pm

Posted in research,bioinformatics

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Back from the Mountains and the Desert

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Got back from the ACS meeting in Salt Lake City. As usual, quite a hectic week, more so this time since this was the first meeting in which I was Program Chair for CINF. With the exception of a few glitches, I think it went well – especially our first talk given via Skype! Met up with lots of people, old friends and new, and got lots of input for future programming – very interesting stuff coming up in the next few meetings.

Blue Obelisk Dinner

Blue Obelisk Dinner

I must recommend the Hotel Monaco –  a boutique hotel, slightly expensive but very good value (excellent rooms, free wireless access, complimentary wine tasting). Also across the road was Seigfrieds Deli, which served very good German cuisine. We also had a Blue Obelisk meeting at Martine – which served great tapas (and their dipping olive oil was the best I’ve ever had).

After the meeting, I met up with my wife in Las Vegas (not a place I’d like to visit again) and then headed to Death Valley for two days. Such a short time is not enough to do justice to the place. The landscape is  both breathtaking and humbling. Luckily it wasn’t scorching yet, but we worked up a good sweat on some hikes. It still amazes me that life will find a way to survive in extreme conditions – I had always thought of Death Valley as desolate, but in fact, it teems with life. I suppose I’ll have to visit the Gobi or Atacama to experience real desolation.

Written by Rajarshi Guha

March 30th, 2009 at 7:59 pm

Posted in food

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