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Chemical information and computational chemistry
by Wendy Warr 27 Jul '17

27 Jul '17

Chemical Information and Computation 2017 Number One. 253rd ACS National Meeting and Exposition, San Francisco, CA, April 2-6, 2017 I am pleased to announce that my 49th report in this series will be ready for distribution in early August. It starts with the usual news section covering people, awards, and industry news, and recent developments at over 60 organizations in the computational chemistry, cheminformatics, chemical information, and publishing markets. It also has detailed transcripts of technical presentations in ACS symposia on: * cloud computing * text mining and natural language processing * public-private partnerships in drug discovery and data sharing * advances from CAS. In addition, from other meetings, there are two papers on data science, and chemical structure representation of inorganics and mixtures, plus two posters on similarity searching, and estimating predictive uncertainty. Two reports on the US and European ChemAxon user meetings (already available on open access) are appended. Order forms at http://www.warr.com<http://www.warr.com/>. Contents list at http://www.warr.com/morepubs.html. Wendy Dr Wendy A. Warr Wendy Warr & Associates 6 Berwick Court, Holmes Chapel Cheshire, CW4 7HZ, England Tel./Fax +44 (0)1477 533837 wendy(a)warr.com<mailto:wendy@warr.com> http://www.warr.com<http://www.warr.com/> Skype: wendyannewarr Twitter: @WendyAnneWarr Dr. Wendy A. Warr Wendy Warr & Associates 6 Berwick Court, Holmes Chapel Cheshire, CW4 7HZ, England Tel./Fax +44 (0)1477 533837 wendy(a)warr.com<mailto:wendy@warr.com> http://orcid.org/0000-0002-7064-4739 http://www.warr.com<http://www.warr.com/> Skype: wendyannewarr Twitter: @WendyAnneWarr

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Two free ChemAxon meeting reports
by Wendy Warr 10 Jul '17

10 Jul '17

A second report is now out. My report on the ChemAxon European Meeting held in Budapest in May is now on open access at https://www.chemaxon.com/library/chemaxon-european-user-meeting-budapest-ma…. The report on the US meeting was posted a month ago at https://www.chemaxon.com/library/chemaxon-us-user-meeting-san-francisco-apr…. Apologies for duplicate postings. Wendy Dr. Wendy A. Warr Wendy Warr & Associates 6 Berwick Court, Holmes Chapel Cheshire, CW4 7HZ, England Tel./Fax +44 (0)1477 533837 wendy(a)warr.com<mailto:wendy@warr.com> http://orcid.org/0000-0002-7064-4739 http://www.warr.com<http://www.warr.com/> Skype: wendyannewarr Twitter: @WendyAnneWarr

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Free report on ChemAxon meeting
by Wendy Warr 26 Jun '17

26 Jun '17

My report on the US ChemAxon User Meeting, held in San Francisco in April, is now on open access at https://www.chemaxon.com/library/chemaxon-us-user-meeting-san-francisco-apr…. Wendy Dr. Wendy A. Warr Wendy Warr & Associates 6 Berwick Court, Holmes Chapel Cheshire, CW4 7HZ, England Tel./Fax +44 (0)1477 533837 wendy(a)warr.com<mailto:wendy@warr.com> http://orcid.org/0000-0002-7064-4739 http://www.warr.com<http://www.warr.com/> Skype: wendyannewarr Twitter: @WendyAnneWarr

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Reaxys Medicinal Chemistry
by Wendy Warr 07 Jun '17

07 Jun '17

Elsevier has released a new version of Reaxys Medicinal Chemistry. http://www.prnewswire.co.uk/news-releases/elsevier-launches-new-reaxys-medi… "The new release has undergone significant usability improvements to deliver a more streamlined and intuitive user interface...In addition, enhancements have also been made to search functionality, powered by machine learning algorithms..." Wendy Dr. Wendy A. Warr Wendy Warr & Associates 6 Berwick Court, Holmes Chapel Cheshire, CW4 7HZ, England Tel./Fax +44 (0)1477 533837 wendy(a)warr.com<mailto:wendy@warr.com> http://orcid.org/0000-0002-7064-4739 http://www.warr.com<http://www.warr.com/> Skype: wendyannewarr Twitter: @WendyAnneWarr

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13th German Conference on Chemoinformatics
by Wendy Warr 30 Mar '17

30 Mar '17

Posted on behalf of Oliver Koch: 1st Call for Papers - 13th German Conference on Chemoinformatics - November 05.-07.2017 - Mainz, Germany The division Chemistry-Information-Computer (CIC) of the German Chemical Society cordially invites you to participate in the 13th German Conference on Chemoinformatics. The conference will take place November, 05. - 07., 2017 in Mainz, Germany. The aim of the conference is to reflect and highlight the new role of cheminformatics in the modern information world. It will span a wide range of subjects related to the use of computers in chemistry, pharmacy, materials science and biology from chem- and bioinformatics to explicit modelling and from industrial applications to fundamental academic research. Confirmed Speakers: * Evan Bolton NCBI, USA * David Case Rutgers University, USA * Bettina Keller FU Berlin, Germany * Frank Kertscher IBM Watson, Germany * Nadine Schneider Novartis, Switzerland * Walter Thiel MPI Mülheim, Germany * Jörg K. Wegener Janssen Pharmaceutica, Belgium There will be sessions on: * Big Data and Deep Learning * Molecular Modelling * Chemical Information * Protein Modelling * Chemoinformatics and Drug Discovery * Simulations * Databases and Data Handling * Structure Determination * Material Sciences * Target and ADMETox prediction The scientific programme will include plenary and contributed lectures, posters and software presentations. The deadline for submissions of oral contributions and research telegrams is May 31, 2017. The deadline for poster submissions is August 30, 2017. See more details at http://www.gdch.de/gcc2017. Registration will open in May 2017 at: http://www.gdch.de/gcc2017 Hope to see you in Mainz, The organizers.

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RInChI 1.0 can be downloaded now
by Wendy Warr 25 Mar '17

25 Mar '17

The RInChI 1.0 release can now be downloaded from http://www.inchi-trust.org/downloads/ Wendy Dr. Wendy A. Warr Wendy Warr & Associates 6 Berwick Court, Holmes Chapel Cheshire, CW4 7HZ, England Tel./Fax +44 (0)1477 533837 wendy(a)warr.com<mailto:wendy@warr.com> http://www.warr.com<http://www.warr.com/> Skype: wendyannewarr Twitter: @WendyAnneWarr

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Re: [chemweb] Reactions symposium, ACS national meeting in Washington in August
by Wendy Warr 06 Mar '17

06 Mar '17

Colleagues, See message below. So far I have heard from only one potential speaker, but you all still have one month to submit an abstract. Please do give this some thought. Wendy What do synthetic chemists want from their reaction systems? CINF Symposium, ACS Washington, DC, August 20-24, 2017 Organizers: Wendy Warr and David Evans For this symposium we are seeking papers from chemists, librarians, publishers and software companies, on progress in reaction searching, reaction planning, synthesis design, retrosynthesis, and reaction prediction. We would especially welcome contributions from practicing synthetic chemists on their current needs, both met and unmet, and their frustrations with current systems. Over the past few years many of the main reaction database systems have undergone major upgrades. Many of the enhancements were in response to feedback from users: what did the users demand, and have their requirements been met? Computer-aided synthesis design programs are being more widely advertised, but it seems that practicing chemists are still skeptical. It would be good to see specific examples of how synthetic chemists have used the machine's rigor in harness with the chemist's intelligence, to design creative (and practical) syntheses. We are seeking relevant talks from all interested parties, but we want this symposium to be user-oriented. We are really seeking application-oriented talks, and critical comparisons and evaluation. We are now accepting abstracts submitted via the ACS MAPS system https://callforpapers.acs.org/dc2017/CINF. The deadline for submission of abstracts is April 10, 2017 when MAPS will close. If you do submit an abstract, please can you also email it to me. If you want to discuss your talk with us before submitting an abstract, or recommend another speaker, feel free to do so. (Contact me in the first place, since David is currently away.) Unfortunately, CINF cannot pay travel or subsistence expenses but they can offer a one-day registration fee in some cases, I believe. Wendy Dr. Wendy A. Warr Wendy Warr & Associates 6 Berwick Court, Holmes Chapel Cheshire, CW4 7HZ, England Tel./Fax +44 (0)1477 533837 wendy(a)warr.com<mailto:wendy@warr.com> http://orcid.org/0000-0002-7064-4739 http://www.warr.com<http://www.warr.com/> Skype: wendyannewarr Twitter: @WendyAnneWarr

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InChI
by Wendy Warr 05 Feb '17

05 Feb '17

I'm pleased to pass on that the final 1.05 release of InChI is now live at http://www.inchi-trust.org/downloads/ Reaction InChI 1.0 software will be forthcoming shortly. Wendy Dr. Wendy A. Warr Wendy Warr & Associates 6 Berwick Court, Holmes Chapel Cheshire, CW4 7HZ, England Tel./Fax +44 (0)1477 533837 wendy(a)warr.com<mailto:wendy@warr.com> http://orcid.org/0000-0002-7064-4739 http://www.warr.com<http://www.warr.com/> Skype: wendyannewarr Twitter: @WendyAnneWarr

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A good read
by Wendy Warr 05 Feb '17

05 Feb '17

Chemical Information and Computation 2016 Number Two; 252nd ACS National Meeting and Exposition, Philadelphia, PA, August 21-25, 2016 We are pleased to announce the publication of our 48th report in this series. It starts with the usual news section covering people, awards, and industry news, and recent developments at over 60 organizations in the computational chemistry, cheminformatics, chemical information, and publishing markets. It also has detailed transcripts of technical presentations in ACS symposia on cheminformatics, sharing pharmaceutical industry data, and harnessing the literature to inform rational compound design, including topics such as free energy calculation, biological networks, data semantics, chemogenomics and other databases, and matched molecular pairs. A further five presentations from other meetings cover miscellaneous topics such as AI in drug discovery, patents, research funding, and a computational notebook. A report on the Herman Skolnik Award symposium (already available on open access) is appended. Order forms at http://www.warr.com<http://www.warr.com/>. Contents list at http://www.warr.com/morepubs.html. Fifty percent discount to academia and government. Wendy Dr. Wendy A. Warr Wendy Warr & Associates 6 Berwick Court, Holmes Chapel Cheshire, CW4 7HZ, England Tel./Fax +44 (0)1477 533837 wendy(a)warr.com<mailto:wendy@warr.com> http://orcid.org/0000-0002-7064-4739 http://www.warr.com<http://www.warr.com/> Skype: wendyannewarr Twitter: @WendyAnneWarr

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FW: The International Information Conference on Search, Data Mining & Visualization (II-SDV) being held in Nice 24-25 April 2017 – Super Early Bird Registration deadline is 1st January 2017
by Wendy Warr 05 Dec '16

05 Dec '16

Sent on behalf of Christoph Haxel. Wendy From: Christoph Haxel [mailto:c@drhaxel.com] Sent: Monday, December 05, 2016 8:24 AM To: Christoph Haxel Subject: The International Information Conference on Search, Data Mining & Visualization (II-SDV) being held in Nice 24-25 April 2017 – Super Early Bird Registration deadline is 1st January 2017 Dear Colleague, The provisional programme is published and the super early bird booking rate for The International Information Conference on Search, Data Mining & Visualization (II-SDV) being held in Nice 24-25 April 2017, expires on 1st January 2017. The meeting is booking well, so if you are planning to come, note the 1st January 2017 deadline and save 200 Euros by booking early. I am glad to offer one participant for free of cost if there are three participants from your company. Multiple Benefits - Why to attend II SDV 2017? A few highlights below: • More than 20 speakers for the two days - Industry Experts • Over 70 new participant every year • Focused exhibition to complement the conference programme • Update yourself and keep in touch with the leading edge of information search and analysis technologies • Two workshops with R free of charge We create an atmosphere for better networking. All meeting details and registration forms are on the website: http://haxel.com/ii-sdv/2017/meeting Thanks for your attention. And see you in nice Nice! I wish you merry Christmas and happy New Year. Kind regards Christoph Haxel ********************************************************************************** This message is being sent to you either because you requested to be on the ICIC and II-SDV update list, or because you attended a Dr. Haxel CEM conference in this subject area in the past. If you now wish to be deleted from this list, please just "reply" to this message with DELETE in the first line. -- Senior Consultant Dr. Haxel Consult Friesenberg 1 // 69177 Heidelberg // Germany www.drhaxel.com<http://www.drhaxel.com/> Phone: +49 (0)6221 6505970 // Mobile DE: +49 1754110101 VAT DE 263497692 ------------------------------------------------------------------------------------------------------------------------- Please visit my conference business at www.haxel.com<http://www.haxel.com/> ------------------------------------------------------------------------------------------------------------------------- DISCLAIMER This e-mail message is intended only for the personal use of the recipient(s) named above. This message may be an company-client communication and as such privileged and confidential. If you are not an intended recipient, you may not review, copy or distribute this message. If you have received this communication in error, please notify us immediately by e-mail and delete the original message.

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