“Cheminformatics: A Digital History ‒ Part 4. Ladies First” by Wendy Warr

“In Part 4 of this historical series of articles, I am honoured to follow in the distinguished company of Peter Willett, Henry Rzepa and Johnny Gasteiger, all of whom had a significant influence on me during my progress in the path of cheminformatics. I started out as a synthetic organic chemist. When I matriculated at Oxford in Michaelmas 1964 the ratio of women to men Oxford undergrads in all subjects was 1:5. (At Cambridge it was 1:7, but Cambridge had only 2-3 women’s colleges then, while Oxford had five.) I was one of seven women in total from the five Oxford colleges who studied for chemistry Part I in 1964-1967. I don’t know how many men there were, but the number was certainly over 200. A great deal of progress has since been made as regards equality. On the Oxford undergraduate course in 2023 there are 421 men (57%) and 317 women (43%). There is also a web page about women in chemistry. Jonathan Goodman tells me that third years reading chemistry at Cambridge in Michaelmas 2023 are about 40% female.

I was at Lady Margaret Hall, Oxford, whose undergraduates were always addressed as ‘ladies’: hence the title of this article. One of my sons says that women have been the dark matter of science: they have always been there and are immensely important, but they have only recently been recognised. In 1964, when I went up to Oxford, Dorothy Crowfoot Hodgkin won the Nobel Prize in Chemistry, the first woman winner since the Curies early in the century. Historically, eight out of 191 chemistry Nobel Laureates have been women, but things are improving: five of the eight winning women were recognised in 2009 or later.”

Read the full text: RSC CICAG Newsletter Winter 2023-24, pages 46-50. (PDF)

Bonnie Lawlor Elected to ACS Board of Directors

We are thrilled to announce that Bonnie Lawlor was elected to the ACS Board of Directors. Bonnie became a Board Member of the CSA Trust in 1990, and since 2002 has also served as Chair for the Grants Committee and as Secretary of the CSA Trust. Congratulations, Bonnie!

In her candidate statement that was published in C&EN about why choose Bonnie Lawlor as the District III Director for the ACS Board, she noted:

“I believe that I will bring valuable expertise to the ACS Board of Directors. I served as the executive director of a nonprofit member organization for more than a decade, successfully managing membership retention and growth, motivating volunteers, and balancing member benefits with fiscal responsibility. My extensive publishing experience provides an understanding of the global issues that threaten ACS’s essential revenue from information products and services, and from a financial perspective, my management positions (and MBA) have provided significant profit and loss hands-on experience. Additionally, I have served as an ACS volunteer for decades, know the organization well, and am willing to work hard for you. For more information on my experience and skills, see the following article: garfield.library.upenn.edu/essays/v15p280y1992-93.pdf.”

For more information, please see:

Trustee News: Dave Winkler is Awarded AMMA Medal and made a FACS Fellow

Professor David Winkler at the La Trobe Institute for Molecular Science (LIMS) has been awarded the AMMA Medal from the Association of Molecular Modellers of Australasia, the Australasia Branch of the Molecular Graphics and Modelling Society. He has also been made a Fellow of the Federation of Asian Chemical Societies (FACS), where he was President from 2017 – 2019.

The AMMA Medal is awarded during the association meeting to an eminent member of the modelling community who has demonstrated significant contribution to the field. The awarding of the medal is accompanied by the AMMA Medal lecture presented by the awardee.

FACS Fellows are eminent chemists who have distinguished themselves in the Federation or at a global level (for example, Nobel Laureates, Foundation lecturers, Citation awardees, achievement awardees, past presidents, etc.). Fellows will be entitled to use the post-nominal letters FFACS.

Dave Winkler is a Trustee of the CSA Trust. Congratulations, Dave!

Belated Trustee News: Wendy Warr Wins Herman Skolnik Award in 2020

The ACS Division of Chemical Information (CINF) established the Herman Skolnik Award to recognize outstanding contributions to and achievements in the theory and practice of chemical information science. The Award is named in honor of the first recipient, Herman Skolnik.

In 2020, Wendy Warr won the Herman Skolnik Award 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.

She is active in ACS CINF and serves on several international scientific committees, including that of the German Chemical Society’s GCC cheminformatics meeting. She has been Chair of the International Union of Pure and Applied Chemistry’s Committee on Printed and Electronic Publications and has been on the Publications Committee of the Society of Chemical Industry. She served on the Steering Committee of the MDL Software Users Group in the USA and Europe for more than ten years and was a prime mover in the first three of the three-yearly Noordwijkerhout International Conferences on Chemical Structures. Wendy was also an Associate Editor for the Journal of Chemical Information and Modeling for 25 years (1989-2013). Since January 1992, Wendy Warr & Associates has been supplying business and competitive intelligence services to a broad spectrum of clients in the United States, Europe, Australia, the Middle East, and Asia.

Due to the Covid pandemic, the Award Symposium was delayed until Spring 2022. Please see the Symposium Report that was published in CINF’s Chemical Information Bulletin, Volume 74 (4), 2022.

Wendy has been involved with the CSA since its inception and is a Trustee of the CSA Trust. Congratulations, Wendy!

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.