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 GmelinandFriedrich 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

Mike Lynch Award 2022: Greg Landrum

Friday, May 13th, 2 pm CET, 1 pm BST

The Trustees of the CSA Trust are pleased to announce that Greg Landrum has been awarded the 2022 Mike Lynch Award, in recognition of his work on the development of RDKit and his fostering of the community around it, a transformative software resource for cheminformatics and machine learning.

Jonathan Goodman, chair of the CSA Trust, comments: “I am delighted that Greg Landrum has accepted this award. His work on RDKit has made chemical informatics techniques more accessible to scientists worldwide both in industry and academia. When introducing students to cheminformatics, becoming familiar with RDKit is a key part of the learning process, and makes it possible to explore new ideas in chemical information rapidly and reliably.”

Greg Landrum said: “I am really honored to have been selected for this award; it’s especially meaningful to me because of the foundational importance of Mike Lynch and the “Sheffield school” to our field. I would particularly like to thank the Trust for recognizing the importance of the RDKit community.”

Greg Landrum will be presented with the award at the 12th International Conference on Chemical Structures, where he will give a keynote address.

Notes:

Greg Landrum is a senior scientist in Sereina Riniker’s group at the ETH Zurich, Founder and Managing Director of T5 Informatics GmbH, a Senior Advisor to Knime, and the primary developer for the RDKit.

https://twitter.com/dr_greg_landrum

https://www.linkedin.com/in/greg-landrum-2764221/

https://www.rdkit.org

The CSA Trust is an internationally recognized, registered charity that promotes education, research, and development in fields related to chemical structures and cheminformatics.

The Mike Lynch Award recognizes and encourages outstanding accomplishments in education, research, and development activities that are related to the systems and methods used to store, process, and retrieve information about chemical structures, reactions, and properties.

Mike Lynch is the Professor Emeritus in the Information School of the University of Sheffield, England, and is an acknowledged cheminformatics pioneer. https://www.sheffield.ac.uk/is/people/emeritus-honorary-visiting/michael-lynch

The 12th International Conference on Chemical Structures takes place at Noordwijkerhout, June 12th – June 16th 2022.

Applications Invited for CSA Trust Grants for 2022/2023

The Chemical Structure Association (CSA) Trust is an internationally recognized organization established to promote the critical importance of chemical information to advances in chemical research.  In support of its charter, the Trust has created a unique Grant Program and is now inviting the submission of grant applications for 2022.

Purpose of the Grants: 

The Grant Program has been created to provide funding for the career development of young researchers who have demonstrated excellence in their education, research or development activities that are related to the systems and methods used to store, process and retrieve information about chemical structures, reactions and compounds.  One or more Grants will be awarded annually up to a total combined maximum of ten thousand U.S. dollars ($10,000).  Grantees have the option of payments being made in U.S. dollars or in British Pounds equivalent to the U.S. dollar amount. Grants are awarded for specific purposes, and within one year each grantee is required to submit a brief written report detailing how the grant funds were allocated. Grantees are also requested to recognize the support of the Trust in any paper or presentation that is given because of that support.

Who is Eligible?

Applicant(s) in the early stages of their career who have demonstrated excellence in their chemical information related research and who are developing careers that have the potential to have a positive impact on the utility of chemical information relevant to chemical structures, reactions, and compounds, are invited to submit applications. Applicants must be within five years of obtaining their PhD. Note that proposals from those who have not received a Grant in the past will be given preference. While the primary focus of the Grant Program is the career development of young researchers, additional bursaries may be made available at the discretion of the Trust.  All requests must follow the application procedures noted below and will be weighed against the same criteria.

Which Activities are Eligible?

Grants may be awarded to acquire the experience and education necessary to support research activities, e.g., for travel to collaborate with research groups, to attend a conference relevant to one’s area of research (including the presentation of an already-accepted research paper), to gain access to special computational facilities, or to acquire unique research techniques in support of one’s research. Grants will not be given for activities completed prior to the grant award date. Funding for 2022 will not be extended past December 31, 2022. Funding for 2023 will not be extended past December 31, 2023.

Application Requirements

Applications must include the following documentation:

  1. A letter that details the work upon which the Grant application is to be evaluated as well as details on research recently completed by the applicant.
  2. The amount of Grant funds being requested and the details regarding the purpose for which the Grant will be used (e.g., cost of equipment, travel expenses if the request is for financial support of meeting attendance, etc.). The relevance of the above-stated purpose to the Trust’s objectives and the clarity of this statement are essential in the evaluation of the application).
  3. A brief biographical sketch, including a statement of academic qualifications and a recent photograph. 
  4. Two reference letters in support of the application.  Additional materials may be supplied at the discretion of the applicant only if relevant to the application and if such materials provide information not already included in items 1-4.   A copy of the completed application document must be supplied for distribution to the Grants Committee and can be submitted via regular mail or e-mail to the Committee Chair (see contact information below).

Deadline for Applications: 

Application deadline for the 2022 Grant is April 15, 2022. Successful applicants will be notified no later than May 23, 2022. The deadline for the 2023 Grant applications will be April 14, 2023. Successful applicants will be notified no later than May 22, 2023.

Address for Submission of Applications

The application documentation can be mailed via post or emailed to:  Bonnie Lawlor, CSA Trust Grant Committee Chair, 276 Upper Gulph Road, Radnor, PA 19087, USA.  If you wish to enter your application by e-mail, please contact Bonnie Lawlor at chescot@aol.com prior to submission so that she can contact you if the e-mail does not arrive.

Chemical Structure Association Trust: Recent Awardees

2021

Call for Grant proposals not circulated due to the pandemic.

2020

Daniel Csókás, a member of Professor Imre Pápai’s research team at the Research Centre for Natural Sciences, Budapest, Hungary was awarded $,4000 to travel to the University of Bristol (UK) to expand the scope of his experience in computational chemistry and to acquire new skills and research techniques in the area of data-led catalyst design. The project will involve the creation of a ligand knowledge base for tridentate ligands using calculated descriptors. The database will then be processed to retrieve structural and reactivity information about tridentate ligands and their transition metal complexes. The award is pending the lifting of travel restrictions due to the pandemic.

Andrew Tarzia, a Research Associate at the Imperial College London, was awarded $3,500 to visit Asst. Prof. Cory Simon at Oregon State University for three weeks in 2021 to initiate a collaboration in the use of machine learning algorithms to predict host-guest finding affinities based upon molecular shapes. The award is pending the lifting of travel restrictions due to the pandemic.  

Nicola Knight, an Enterprise Research Fellow – Physical Sciences Data-Science Service (PSDS) at the University of Southampton (UK) where she works with the newly-established national research facility to provide access to chemistry and physical sciences data at a national scale and to increase not only the breadth of the data, but also the ways in which the data can be used by the scientific community. She was awarded $2,500 to fund efforts related to a knowledge sharing retreat that will involve four early-career researchers (ECRs) from a cross section of research domains to participate in a 3-day workshop on the depiction of chemical information using the FAIR principles.

2019

Vinicius Alves, University of North Carolina Eshelman School of Pharmacy, Chapel Hill (USA), was awarded $2,572 to present his research paper entitled “Multi-Descriptor Read Across (MuDRA) as a novel computational approach for Chemical Toxicity Prediction” at the 10th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources that was held in Ionnina, Greece from June 23027, 2019.

Guilian Luchini, Colorado State University, Fort Collins, CO, was awarded $1,399.00 to attend the American Chemical Society Meeting that was held August 24-29 in San Diego, CA to present his research in applying often-overlooked corrections to DFT frequency calculations in an automated fashion.

Roi Rutenberg, e Chemistry Department at Stanford University, Stanford, CA   was awarded $2,072 for travel to visit the University of Illinois, Chicago in order to model molecular dynamic (MD) simulations at the Kral group as part of his research related to retrieving information about pEtN cellulose’s chemical structure as an individual compound, as well as a partner in future chemical reactions.

Monika Szabo, Monash Institute of Pharmaceutical Sciences, Monash University, Victoria, Australia, was awarded $2,000.00 for travel to attend two conferences at which she presented her research on drugs for myelofibrosis. The conferences were: EFMC-ASMC’19 International Symposium on Advances in Synthetic and Medicinal Chemistry – Athens Greece; 1st-5th September 2019, and the 20th SCI/RSC Medicinal Chemistry Symposium-Cambridge UK; 8th-11th September 2019.

2018

Stephen Capuzzi, Division of Chemical Biology and Medicinal Chemistry at the University of North Carolina Eshelman School of Pharmacy, Chapel Hill (USA), was awarded a Grant to attend the 31th ICAR in Porto, Portugal from 06/11/2018 to 06/15/2018, where he presented his research entitled “Computer Aided Discovery and Characterization of Novel Ebola Virus Inhibitors.”

Christopher Cooper, Cavendish Laboratory, University of Cambridge, UK, was awarded a Grant to present his current research on systematic, high-throughput screening of organic dyes for co-sensitized dye-sensitized solar cells. He presented his work at the Solar Energy Conversion Gordon Research Conference and Seminar held June 16-22, 2018 in Hong Kong.

Mark Driver, Chemistry Department, University of Cambridge, UK, was awarded a Grant to offset costs to attend the 7th EUCheMS conference where he will present a poster on his research that focuses on the development and applications of a theoretical approach to model hydrogen bonding.

Geqing Wang, La Trobe Institute for Molecular Sciences, La Trobe University, Australia, was awarded a Grant to present his work at the Fragment-Based Lead Discovery Conference (FBLD2018) in San Diego, USA in October 2018. The current focus of his work is the development of novel anti-virulence drugs which potentially overcome the problems of antibiotic resistance of Gram-negative bacteria.

Roshan Singh, University of Oxford, UK, was awarded a Grant to conduct research within Dr. Marcus Lundberg’s Group at Uppsala University, Sweden, as part of a collaboration that he has set up between them and Professor Edward Solomon’s Group at Stanford University, California. He conducts research within Professor John McGrady’s group at the University of Oxford. The collaboration will look to consolidate the experiments studies on heme Fe (IV)=O complexes currently being studied by Solomon’s Group with future multi-reference calculations to be conducted within Lundberg’s Group.

2017

Jesus Calvo-Castro: University of Hertfordshire, England, was awarded a Grant to cover travel to present his work at the Fifth International Conference on Novel Psychoactive Substances to be held in Vienna, Austria from August 23-23, 2017.  He works on the development of novel methodologies for the in-the-field detection of novel psychoactive substances (NPS), where chemical structure and information play a crucial role.

Jessica Holien: St. Vincent’s Institute of Medical Research, Fitzroy, Victoria, Australia, was awarded a Grant to cover travel to present her work at the 2017 Computer-Aided Drug Design (CADD) Gordon Research Conference scheduled to take place July 16-21, 2017 in Mount Snow, VT, USA. She is a Postdoctoral researcher at St. Vincent’s and is responsible for a range of computational molecular modelling including compound database development, virtual screening, docking, homology modelling, dynamic simulations, and drug design.

2016

Thomas Coudrat: Monash University, Australia, was awarded a Grant to cover travel to present his work at three meetings in the United States: the Open Eye Scientific CUP XVI, The American Chemical Society Spring Meeting, and the Molsoft ICM User Group Meeting. His work is in ligand directed modeling.

Clarisse Pean: Chimie Paris Tech, France, was awarded a Grant to cover travel to give an invited presentation at the 2016 Pacific Rim Meeting on Electrochemical and Solid-State Science later this year.

Qian Peng: University of Oxford, England, was awarded a Grant to attend the 23rd IUPAC Conference on Physical Organic Chemistry. His research is in the development of new ligands for asymmetric catalysis.

Petteri Vainikka: University of Turku, Finland, was awarded a Grant to spend the summer developing and testing new methods for modelling organic solvents in organic solutions with Dr. David Palmer and his group at the University of Strathclyde, Glasgow, Scotland. 

Qi Zhang: Fudan University, China, was awarded a Grant to attend a Gordon Conference on Enzymes, coenzymes and metabolic pathways. His research is in enzymatic reactions.

2015

Dr. Marta Encisco:  Molecular Modeling Group, Department of Chemistry, La Trobe Institute for Molecular Science, La Trobe University, Australia was awarded a Grant to cover travel costs to visit collaborators at universities in Spain and Germany and to present her work at the European Biophysical Societies Association Conference in Dresden, Germany in July 2015.

Jack Evans: School of Physical Science, University of Adelaide, Australia was awarded a grant to spend two weeks collaborating with the research group of Dr. Francois-Xavaier Coudert (CNRS, Chimie Paris Tech). 

Dr. Oxelandr Isayer: Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, was awarded a Grant to attend summer classes at the Deep Learning Summer School 2015 (University of Montreal) to expand his knowledge of machine learning to include Deep Learning (DL). His goal is to apply DL to chemical systems to improve predictive models of chemical bioactivity.

Aleix Gimeno Vives: Cheminformatics and Nutrition Research Group, Biochemistry and Biotechnology Dept., Universitat Rovira I Virgili was awarded a Grant to attend the Cresset European User Group Meeting in June 2015 in order to improve his knowledge of the software that he is using to determine what makes an inhibitor selective for PTP1B.

CSA Trust 2022 Mike Lynch Award – Call for Nominations

The Chemical Structure Association Trust is calling for nominations for the 2022 Mike Lynch Award. Owing to COVID-19, no award was made in 2021, and we are pleased to re-issue the call for the 2022 award.

The CSA Trust is an internationally recognized, registered charity that promotes education, research, and development in fields related to chemical structures and cheminformatics.

The Mike Lynch Award recognizes and encourages outstanding accomplishments in education, research, and development activities that are related to the systems and methods used to store, process, and retrieve information about chemical structures, reactions, and properties. The awardee will receive an honorarium and memento and will be invited to make a presentation at a suitable chemistry conference.

To nominate an individual, please submit (a) a summary of the nominee’s accomplishments and the specific relevant work that is to be recognized (maximum one page); and (b) a brief biographical sketch, including a statement of academic qualifications and contact information. Please email these documents to the Secretary of the CSA Trust by December 31, 2021.

Nominations of recipients of other awards are welcome, provided that the specific work to be nominated for the Mike Lynch Award is distinct from that for which the other award was presented.

Nominations will be reviewed by the CSA Trustees, and the awardee will be announced prior to the 12th International Conference on Chemical Structures to be held in Noordwijkerhout, Netherlands in June 2022, where the awardee will be invited to give a talk, and the award will be presented.

Mike Lynch is the Professor Emeritus in the Information School of the University of Sheffield, England, and is an acknowledged cheminformatics pioneer. The Mike Lynch Award was instituted in 2002, and the previous winners listed below received their awards and made presentations at the triennial International Conference on Chemical Structures in Noordwijkerhout.

Mike Lynch Award Winners

2018:  Rudy Potenzone – 40+ year career as a provider of in-house informatics services and a creator and implementer of innovative informatics software solutions including SciFinder.

2014:  Steve Heller, Alan McNaught, Igor Pletnev, Steve Stein, Dmitrii Tchekhovskoi – conception and development of the IUPAC International Chemical Identifier InChI.

2011:  Engelbert Zass – lifetime career devoted to education in chemical information with an emphasis on database searching and the role of the intermediary.

2008:  Alexander (Sandy) Lawson – major contributions to chemical information handling and structure representation, particularly in the development of the Beilstein database and software.

2005:  Johann Gasteiger – outstanding accomplishments in the fields of computational chemistry and structure elucidation.

2002:  Peter Willett – pioneering work in maintaining and nurturing an academic centre of excellence in cheminformatics teaching and research with an emphasis on computational techniques for the processing of chemical and biological information.




ICCS Noordwijkerhout 2022

The 12th International Conference on Chemical Structures (ICCS) will take place June 12-16, 2022, at the beautiful Conference Center in Noordwijkerhout, The Netherlands.

The scientific program will include presentations and posters on cheminformatics, dealing with biological complexity, analysis of large chemical datasets, and structure-based drug design and virtual screening.

The conference is jointly supported by:

  • Division of Chemical Information of the American Chemical Society (ACS)
  • Chemical Structure Association Trust (CSA Trust)
  • Division of Chemical Information and Computer Science of the Chemical Society of Japan (CSJ)
  • Chemistry-Information-Computer Division of the German Chemical Society (GDCh)
  • Royal Netherlands Chemical Society (KNCV)
  • Chemical Information and Computer Applications Group of the Royal Society of Chemistry (RSC)
  • Swiss Chemical Society (SCS)

In Memoriam: Dr. William Geoffrey Town

Dr. William Geoffrey Town, March 31, 1943 to June 24, 2019

Our dear friend Bill Town passed away suddenly, of a cardiac arrest, on June 24, 2019, at the age of 76. Bill was the son of William Henry Town and Amy Town (née Morton). He grew up in Dagenham, Essex, U.K. He obtained a B.Sc. in chemistry from the University of Birmingham in 1964, and a Ph.D. from the University of Lancaster in 1967. His specialism was crystallography. Later, when he founded his own company, he achieved accreditation from the Chartered Association of Certified Accountants.

In 1967, Bill moved to Sheffield University, where he conducted research on chemical structure searching systems, as part of the pre-eminent research group led by Michael Lynch. In 1968, he moved to the University of Cambridge, where he worked under Olga Kennard in the Cambridge Crystallographic Data Centre, another world-leading group. He was an author on one of the first publications about the Cambridge Structural Database (Kennard, O.; Watson, D. G.; Town, W. G. Cambridge Crystallographic Data Centre. I. Bibliographic file. J. Chem. Doc. 1972, 12 (1), 14-19). CINF members will be interested to hear that Bill was attached to the school of librarianship.

In 1971, Bill moved to Ispra, in Italy, to work for the European Community Joint Research Centre. The family settled on the shores of Lake Maggiore, with views across the lake and the Alps in the distance (Bill loved sunshine), but they also had an apartment across the border in Switzerland. Bill became fluent in Italian: I loved to hear him speak this most musical of languages, but he also spoke French well, he spoke more German than I do, and later in life he also took up Spanish. Bill also got interested in skiing during his years in Italy.

At the Joint Research Centre, Bill led a team building the Environmental Chemical Data and Information Network (ECDIN). The team was also involved in the preparation of the European Inventory of Existing Commercial Chemical Substances (EINECS), which was to be published in seven languages. Bill was always an environmental crusader, but even more so in his seventies when he unfortunately developed chronic obstructive pulmonary disease. He was passionate about trying to reduce air pollution in London.

In 1983, the family returned to the United Kingdom, where Bill and his colleague David Proctor set up Hampden Data Services Ltd. (HDS). The HDS years were the height of Bill’s career. It was at HDS that STN Express was developed, and I had the pleasure of leading one of the key industrial teams (at ICI Pharmaceuticals) driving its development. The HDS chemical structure system, PSIDOM, was one of the first chemical structure editors, and an early way of building personal chemical structure databases and using structure entry as a front end to online searching systems.

In 1991, Bill relinquished his interest in Hampden Data Services (which still survives as a part of Chemical Abstracts Service), and founded William Town Associates, which he ran briefly, before joining Derwent Information (later Thomson Corporation) from 1992 to 1997, as Business Development Manager, Scientific Information. In 1997, he became Managing Director at ChemWeb, (later owned by Elsevier), and some readers may remember the Boston tea party reception that ChemWeb sponsored at a Boston ACS meeting. In 2002, Bill set up Kilmorie Consulting. This would later become Kilmorie Clarke, after he met Maggie Clarke and they decided to combine their businesses.

Bill was also a visiting professor in the Department of Information Studies at the University of Sheffield until 2006, and he was Chair of the Board of Governors at the Cambridge Crystallographic Data Centre, where his career had started. He was a member of the American Chemical Society for over 30 years, and he regularly attended ACS national meetings. He was a member of the CINF Publications Committee from 1993-1996, and chaired the Awards Committee from 2002-2005, and the Nominating Committee in 2001. He served the division as Chair-Elect in 1999, Chair in 2000, and Past-Chair in 2001, and was an alternate councilor from 2006-2008. He was the recipient of the 2008 CINF Meritorious Service Award.

Svetla Baykoucheva reports that Bill played an important role in the transition of the Chemical Information Bulletin (CIB) from print to digital. In 2009, he became chair of the CINF Publications Committee, and Svetla was editor of CIB. They organized the digitization of all print issues of the Bulletin, from its inception in 1949 to summer 2010. Bill secured a grant from ACS to pay for the scanning and the maintenance of the archive. He negotiated the price and conditions for access to the archive with the University of North Texas.

In the mid-1980s, Bill was secretary to what is now the RSC Chemical Information and Computer Applications Group. He and Ian Tarr did all the organizational work involved in setting up the Chemical Structure Association Trust (CSA Trust), and Bill was a signatory to the Declaration of Trust on December 5, 1988. Bill was the first chairman (sic) of the trust.

Many people have spoken about the time and effort Bill put in helping to mentor them, providing them with his quiet influence, which helped them grow with the confidence to progress at the start of their careers. He was a great friend to many in this respect, and was always ready to help, and listen, particularly over a good meal and some fine wine and coffee. He was always full of new ideas and was constantly thinking of new things to do and pushing things in new directions.

In an interview that he gave to the CINF Chemical Information Bulletin (https://acscinf.org/content/career-chemistry-and-chemical-information) in 2009, Bill talked about his passion for exotic travels. He was always keen on travel, and, at the age of only 15, he cycled all the way from London to Cornwall. While at Cambridge he attended a conference in Moscow and drove there with a friend in a hastily purchased and unreliable minivan, at a time when the cold war was in full swing and traveling behind the iron curtain was ill-advised. In 1999, he became an eclipse chaser after witnessing his first total solar eclipse in France. His love of the moment steered him to visit new and interesting places, including Botswana, Spain, Libya, Siberia, and Easter Island, to view more total eclipses. On a trip to Zimbabwe and Zambia, his canoe overturned and pitched him into the Zambezi on the first day, very shortly after he had sighted crocodiles. In 2007, he also toured Thailand and Cambodia, this time not chasing eclipses.

In later life, Bill became a political activist. He became a founding member of the Social Democratic Party (SDP) in 1981. Coincidentally, the announcement of the formation of the SDP was at St. Ermine’s Hotel in London, where large numbers of us were gathered for a major conference on chemical nomenclature. Bill followed the evolution of the SDP into the Liberal Democrats, as they are today. He was a passionate European and was committed to the European Union. He became a pivotal part of the Lewisham Liberal Democrats, and gave a lot of his time to serving on committees and helping to deliver leaflets, man stalls or help with IT issues. In 2013, he even stood as a Liberal Democrat candidate for one ward. He was a keen marcher and took part in the many rallies and marches against Brexit. One of Bill’s happiest moments was the recent Lib Dem victories in the European elections, in areas which had never previously voted Lib Dem.

I knew Bill for more than forty years. We missed our first opportunity to meet in Sheffield in 1968, when he would have tutored me on a course on computer handling of chemical structural information. For some reason I did not attend; maybe the course was over-subscribed. So, we first met, briefly, at a Chemical Notation Association conference in Kent in 1979. Our friendship blossomed after we both walked at the same time into the lobby of a hotel in Columbus, Ohio, in April 1982. Bill had come from Italy to visit Chemical Abstracts Service (CAS) on EINECS business, and, coincidentally, I was being given a tour of CAS on the same day. Our CAS hosts arranged for us to have lunch together.

Bill spoke about EINECS at the Fall 1982 ACS National Meeting in Kansas City, and I persuaded him to organize a symposium on EINECS at the fall meeting the next year, in Washington, DC. It was there that Bill showed me pictures of the house he was buying in Oxfordshire, England, and told me about the founding of HDS. That company played a big part of both our lives for the next eight years. During this period, Bill and I were also co-organizers of the first international chemical structures meeting, held in Noordwijkerhout in 1987. I reviewed Derwent CD ROMs when Bill worked for Derwent, and, from 1997 until 2002, I had a contract writing for ChemWeb.com. Space and time will not allow me to list all the projects we worked on together.

Bill was a very big part of my life for over 30 years. He was a source of business inspiration, a confidante who could be trusted with my secrets, an advisor when big decisions had to be made, and a shoulder to cry on when things were not going well. He was one of the cleverest people I knew. He was always able to stay calm, and do exactly the right thing in times of crisis. I loved to hear his voice.

As his son Matthew said, Bill was a gentleman, a scholar, modest, kind, sensitive, level-headed, quietly knowledgeable, always willing to help, a good man. Dear Bill, may you rest in peace. We offer our sincere sympathies to Maggie, Bill’s wife; to Anne, his first wife, and their children Helen, Matthew, and Amy; to his sister Pat Bollens; and to his grandchildren, Joe, Ella, Emi, Tom and Casper.

Wendy Warr
October 30, 2019

Trustee news: InChI for Nano article by Dave Winkler

Lynch, I. et al. Can an InChI for Nano Address the Need for a Simplified Representation of Complex Nanomaterials across Experimental and Nanoinformatics Studies? Nanomaterials 202010(12), 2493;  DOI: 10.3390/nano10122493 (Open Access) (This article belongs to the Special Issue From Nanoinformatics to Nanomaterials Risk Assessment and Governance)

Abstract: Chemoinformatics has developed efficient ways of representing chemical structures for small molecules as simple text strings, simplified molecular-input line-entry system (SMILES) and the IUPAC International Chemical Identifier (InChI), which are machine-readable. In particular, InChIs have been extended to encode formalized representations of mixtures and reactions, and work is ongoing to represent polymers and other macromolecules in this way. The next frontier is encoding the multi-component structures of nanomaterials (NMs) in a machine-readable format to enable linking of datasets for nanoinformatics and regulatory applications. A workshop organized by the H2020 research infrastructure NanoCommons and the nanoinformatics project NanoSolveIT analyzed issues involved in developing an InChI for NMs (NInChI). The layers needed to capture NM structures include but are not limited to: core composition (possibly multi-layered); surface topography; surface coatings or functionalization; doping with other chemicals; and representation of impurities. NM distributions (size, shape, composition, surface properties, etc.), types of chemical linkages connecting surface functionalization and coating molecules to the core, and various crystallographic forms exhibited by NMs also need to be considered. Six case studies were conducted to elucidate requirements for unambiguous description of NMs. The suggested NInChI layers are intended to stimulate further analysis that will lead to the first version of a “nano” extension to the InChI standard.