International Conference on Chemical Structures

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10th International Conference on Chemical  Structures
10th German Conference on Chemoinformatics
June 1-5, 2014, Noordwijkerhout, Netherlands

The International Conference on Chemical Structures (ICCS: http://www.int-conf-chem-structures.org/) is a leading chemical informatics meeting, held every three years since 1987, and this year it was combined with the 10th Annual German Conference on Chemoinformatics (GCC). CINF is one of the sponsoring organizations for ICCS. This combination of two 10th anniversaries worked well, and although the subjects covered tended more towards computational chemistry and QSAR, with a reduced emphasis (compared with previous ICCS sessions) on informatics per se, data analysis and integration, the result was interesting and an eclectic mix of papers with plenty for anyone involved in chemical structures and informatics to learn from.

The conference was well-attended with 204 participants from 20 countries. There was a reasonably balanced demographic: 37% academic (including 12 students supported by bursaries), 10% government/non-profit, 24% commercial, and 28% vendors.

The conference received 144 abstract submissions from 20 countries, and the scientific advisory board selected 34 plenary and 83 poster presentations. Papers were presented in the following thematic sessions:

  • Cheminformatics
  • Structure-based drug design and virtual screening
  • Analysis of large chemistry spaces
  • Dealing with biological complexity
  • Integration of chemical information with other resources
  • Structure-activity and structure-property prediction

Where abstracts were submitted, they are available at http://www.int-conf-chem-structures.org/fileadmin/user_upload/program/Book.of.Abstracts.pdf; and for those authors who choose to submit them, their papers will be published (subject to satisfactory peer review) in a special edition of Journal of Chemical Information and Modeling due for publication in early 2015.

In addition to these rather staid and 20th century methods of communication, the minute-by-minute goings on during the conference were live-tweeted by some participants, the most active (the “tweetiest”?) being Wendy Warr and Egon Willighagen, who kept the Twittersphere informed almost on a slide-by-slide basis.

In the majority of the papers, the focus was (correctly) on the science, experimental studies and results, and there was very little mention of informatics products or solutions per se as the focus of any talks, again correctly; but wearing my vendor hat briefly, it is always interesting to see when off-the-shelf products can be used, and when organizations feel compelled to build their own proprietary solutions.

There is now a growing set of open source offerings to complement/compete with the commercial vendors. One example that was mentioned by several speakers was Open PHACTS (http://www.openphacts.org/) which is being widely used in industry and academia in Europe as a source for integrated published pharmacological data. It can be accessed via an API (https://dev.openphacts.org/), a simple forms-based application Open PHACTS Explorer (http://www.openphacts.org/explorer), and some other third-party applications such as ChemBioNavigator (www.chembionavigator.org), and PharmaTrek (www.pharmatrek.org), for exploring pharmacological space.

In addition to the plenary papers, there was a small exhibition with 17 exhibitor companies, and there were two poster sessions. All these were well-attended and provided the backdrop for serious discussions, networking, rumor-mongering and light-hearted social chit-chat. 

And on the light-hearted social front, one highly anticipated part of ICCS is the afternoon excursion. This year’s was no exception, and included a tour of the newly re-opened Rijksmuseum in Amsterdam, surviving a brief torrential downpour, a fascinating guided boat tour of Amsterdam’s canals, and a sumptuous conference dinner in an old converted church.

All told this was a very successful conference. The three year cycle for ICCS means that enough “new stuff” has happened between conferences to make attendance almost mandatory to keep abreast; and the injection of the GCC in 2014 added new content and different speakers, resulting in a detailed and up-to-date snapshot of the state of chemoinformatics.

Phil McHale, Conference Reporter

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Photo credit: pic.twitter.com/avN8DCMGDJ

The 2014 CSA Trust Mike Lynch Award presented to the “InChI Team” at the 10th ICCS/GCC Conference, Noordwijkerhout, Netherlands