Category: News

S. Barrie Walker Receives Long Service Award by British Standards Institution

Text below are quotes from email messages sent by Barrie in November and December 2022.

“S Barrie Walker has just been awarded a long service award by the British Standards Institution (BSI) for his services spanning over 50 years in connection with New Common Names for Pesticides.  The BSI acts as Secretariat for ISO (International Organization for Standardization) in this area, the relevant ISO Committee is known as TC/81 (TC = Technical Committee).  During his tenure on the Committee, he was Chair for 17 years and was involved in the preparation and passing of more than 600 new names covering this period of time.  He deputised for Dr. John Silk on many occasions and then took on his position when he retired. 

Barrie is a founding member of the CNA (UK) [Chemical Notation Assocation, a previous name for the CSA Trust. See CSA Trust History] and for many years ran the WLN (Wiswesser Line Notation) Tutorials with Wendy Ann Warr and Phil McHale.

Dr. John Silk was the inventor of The Silk Notation, a predecessor of WLN. The Silk notation was around in the 60’s and when what was then ICI (The forerunner of what is now AstraZeneca) first decided to computerise its chemical data there were two contenders, both linear notation systems, The Silk Notation and Bill Wiswesser’s WLN. The Silk Notation was more aimed at patents and Markush structures, not individual molecules, thus lost out to WLN. WLN then became the backbone on CROSSBOW (Computerised Registration Of StructureS Based On Wiswesser) launched in 1969, a WLN providing a unique identifier for each molecule and the main tool for registration of individual molecules. That’s where it all started until MDL’s MACCS system came along in 1980.”

Contact Information: S. Barrie Walker’s Profile, Directory of Consultants, Royal Society of Chemistry (Consultant in Chemical Information, Data & Databases)

History of ACD/Structure Elucidator and SMILES

Two articles worth reading:

Mikhail Elyashberg and Antony Williams. 2021. ACD/Structure Elucidator: 20 Years in the History of Development. Molecules 26(21), 6623; https://doi.org/10.3390/molecules26216623. (Open access, Review). (This article belongs to the Special Issue A Themed Issue in Honor of Professor Mikhail Elyashberg on the Occasion of His 85th Birthday). “This article provides an overview of the research and development required to pursue the lofty goals set almost two decades ago to facilitate highly automated approaches to solving complex structures from analytical spectroscopy data, using NMR as the primary data-type.”

Andrea Sella. 2021. Weininger’s Smiles. Chemistry World, October 29, 2021. https://www.chemistryworld.com/opinion/weiningers-smiles/4014639.article “Dave Weininger, the man whose code – and attitude to life – brought much happiness to chemists.”

Gmelin Beilstein Commemorative Medal for 2022 Awarded to Gisbert Schneider, ETH Zurich

“The GDCh honors Prof. Dr. Gisbert Schneider with the Gmelin-Beilstein-Denkmünze 2022 for his pioneering work in the integration of machine learning methods into practical medicinal chemistry, making him the pioneer of today’s artificial intelligence approaches in drug design. He also coined the terms “scaffold-hopping” and “frequent hitter”, which are now an integral part of the vocabulary of medicinal chemistry.

Watch “Can computers be creative?” – Awardee interview with Gisbert Schneider on YouTube

More information about Gisbert Schneider

About this Medal: The Gmelin-Beilstein-Denkmünzeis awarded by the GDCh to domestic and foreign personalities who have made special contributions to the history of chemistry, chemical literature or chemistry information. The prize was founded by Hoechst AG in 1954 and has been financed by the GDCh since 1996. The prize is reminiscent of the gentlemen Leopold Gmelin and Friedrich Beilstein, who published the first manuals on inorganic and organic chemistry in the 19th century.” Source for above reprinted information: https://www.gdch.de/gdch/preise-und-auszeichnungen/gdch-preise/gmelin-beilstein-denkmuenze.html

Recent reports by Wendy Warr

Wendy Warr produces in-depth, informative reports that may be of potential interest to CSA Trust readers. The reports listed below are openly accessible.

Chemaxon User Meeting held on May 29-31, 2022, at Budapest, Hungary. https://chemaxon.com/blog/news/wendy-warr-report-2022

AI4SD Conference Report 2022.  Organized by Artificial Intelligence and Augmented Intelligence for Automated Investigations for Scientific Discovery Network. held on March 1-3, 2022, at Chilworth Manor Hotel, Southampton, United Kingdom. https://eprints.soton.ac.uk/471408/

4th RSC Artificial Intelligence in Chemistry held September 27-28, 2021.  Organized by Royal Society of Chemistry’s Biological and Medicinal Chemistry Sector (RSC BMCS) and the Royal Society of Chemistry’s Chemical Information and Computer Applications Group (RSC CICAG).  The Report starts on page on page 21 of the RSC CICAG newsletter http://www.rsccicag.org/index_htm_files/CICAG%20Newsletter%20Winter%202021-22%20FINAL.pdf

AI 4 Proteins: Protein Structure Prediction.  Organized by Artificial Intelligence and Augmented Intelligence for Automated Investigations for Scientific Discovery (AI3SD) and Royal Society of Chemistry Chemical Information and Computer Applications Group (RSC-CICAG) for a series of virtual meetings held on April 14, May 5, May 26, and June 16-17, 2021.  https://eprints.soton.ac.uk/452733/

National Institutes of Health (NIH) Workshop on Reaction Informatics held virtually on May 18-20, 2021. https://chemrxiv.org/engage/chemrxiv/article-details/611cf1a6ac8b499b36458d19

Top Ten New Emerging Technologies in Chemistry

The new IUPAC Intiative to identify the Top Ten Emerging New Technologies in Chemistry was successful this year so it is being repeated for 2020.  To submit ideas for consideration, go to https://iupac.org/what-we-do/top-ten/ to access the form and see the Top Ten that were selected for 2019. The final date for submissions is Oct. 31, 2019.  The next group will be published in the April 2020 issue of Chemistry International.

Dr. Wendy Warr, CSA Trustee, is Recipient of the 2020 Herman Skolnik Award

Dr. Wendy Warr will be the recipient of the 2020 Herman Skolnik Award presented by the ACS Division of Chemical Information, for her contributions to the fields of chemical information and a number of related fields that impinge on chemical information including chemical structure representation, substructure searching, retrosynthesis and reaction prediction

The prize consists of a $3,000 honorarium and a plaque. Dr. Warr will also be invited to organize an award symposium at the Fall 2020 ACS National Meeting to be held in San Francisco.

For more than 40 years, Dr. Warr has had a global influence on chemical information and cheminformatics. She provides services to the chemical information, cheminformatics and computational chemistry communities worldwide, and has evolved into a key opinion leader and trend watcher. These trends have included: combinatorial chemistry, chemistry and the Internet, and intranet and ethernet in industry (these three in the early 1990s), outsourcing, changing pharma R&D strategies (these two in the early 2000s), and continue to today’s AI, cloud computing, and blockchain.

She formed her current employment, Wendy Warr & Associates, in 1992. Since that time she has been successfully supplying business and competitive intelligence services to a broad spectrum of clients across the world. Her success stems from her extensive network, incredible energy, and deep curiosity, and her specialized market knowledge of chemical information, computational chemistry, drug discovery, cheminformatics, STM publishing, and scientific communication. Her clients have included at least 15 major pharmaceutical and chemical companies, venture capitalists, financial analysts, all of the well-known chemistry publishers, software companies, and many cheminformatics and analytical chemistry companies, as well as many smaller commercial and not-for-profit or academic organizations. Scientific database producers have benefited from her expert counsel and services in recent years.

Dr. Warr obtained her doctoral degree (D. Phil.) from the University of Oxford in 1971, and subsequently joined ICI Pharmaceuticals where she held multiple positions culminating in leading the department of Information Services. In 1992, Dr. Warr established her own company, Wendy Warr & Associates, that provides business and competitive intelligence services to a broad spectrum of clients in the United States, Europe, Australia, the Middle East, and Asia.

She has played key roles in several professional organizations including the American Chemical Society, Royal Society of Chemistry, German Chemical Society, Society of Chemical Industry, Chemical Structure Association Trust  and the Institute of Information Scientists, and in many cases has been instrumental in shaping their activities.

She has published over 80 articles in academic journals and over 100 commercial reports, along with numerous invited lectures at venues such as NIST, Washington DC and University of Strasbourg, France. She has been an Associate Editor for the Journal of Chemical Information and Modeling (as well as its predecessor, the Journal of Chemical Information and Computer Sciences).  She has received numerous awards and honors including the Ernie Hyde Award of the Chemical Structure Association (1984), and is a Fellow of the Royal Society of Chemistry and a Fellow of the Chartered Institute of Library and Information Professionals.

Rajarshi Guha

Chair, CINF Awards Committee

awards@acscinf.org