Abstract In 1998, Michael Bowen summarized an ICSU Press workshop on electronic publishing [1]. It is reprinted below (in this issue of Chemistry International) and I have been invited to give a 2023 perspective on its conclusions. In 1998, Wendy Warr was chair of the IUPAC Committee on Printed and Electronic Publications (CPEP was the predecessor of the current CPCDS) and Mike Bowen was Secretary. It was an advisory function of the committee to keep-up with how the landscape of electronic publishing was evolving. Before I address those conclusions more specifically, it is worth mentioning some electronic publishing advances of the 1990s. Carnegie Mellon University advertised an opening for an “electronic librarian” as early as 1991. Some electronic products predate the World Wide Web (e.g., arXiv preprints which were first emailed using TeX in 1991). The Digital Object Identifier (DOI) was launched in October 1997. SpringerLink, Elsevier’s ScienceDirect, and PubMed were all available in 1998. The American Chemical Society (ACS) and Chemical Abstracts Service launched ChemPort in December 1997, in collaboration with seven other publishers. ACS had reinvented its journals for the Web with Articles as Soon as Possible (ASAP), search tools to find specific articles easily, and links to databases, and to cited articles through ChemPort. The scene was clearly set for electronic publishing, and so let’s move to the eight 1998 predictions from the ICSU Press workshop.

Designing new medicines more cheaply and quickly is tightly linked to the quest of exploring chemical space more widely and efficiently. Chemical space is monumentally large, but recent advances in computer software and hardware have enabled researchers to navigate virtual chemical spaces containing billions of chemical structures. This review specifically concerns collections of many millions or even billions of enumerated chemical structures as well as even larger chemical spaces that are not fully enumerated. We present examples of chemical libraries and spaces and the means used to construct them, and we discuss new technologies for searching huge libraries and for searching combinatorially in chemical space. We also cover space navigation techniques and consider new approaches to de novo drug design and the impact of the "autonomous laboratory" on synthesis of designed compounds. Finally, we summarize some other challenges and opportunities for the future.

ADVERTISEMENT RETURN TO ISSUEEditorialNEXTSpecial Issue on Reaction Informatics and Chemical SpaceMatthias Rarey*Matthias RareyUniversität Hamburg, ZBH − Center for Bioinformatics, 20146 Hamburg, Germany*[email protected]More by Matthias Rareyhttps://orcid.org/0000-0002-9553-6531, Marc C. NicklausMarc C. NicklausNCI, NIH, CADD Group, NCI-Frederick, Frederick, Maryland 21702, United StatesMore by Marc C. Nicklaushttps://orcid.org/0000-0002-4775-7030, and Wendy WarrWendy WarrWendy Warr & Associates, Cheshire CW4 7HZ, U.K.More by Wendy Warrhttps://orcid.org/0000-0002-7064-4739Cite this: J. Chem. Inf. Model. 2022, 62, 9, 2009–2010Publication Date (Web):May 9, 2022Publication History Published online9 May 2022Published inissue 9 May 2022https://pubs.acs.org/doi/10.1021/acs.jcim.2c00390https://doi.org/10.1021/acs.jcim.2c00390editorialACS PublicationsCopyright © Published 2022 by American Chemical Society. This publication is available under these Terms of Use. Request reuse permissions This publication is free to access through this site. Learn MoreArticle Views1662Altmetric-Citations2LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail PDF (517 KB) Get e-AlertscloseSUBJECTS:Algorithms,Biological databases,Chemical reactions,Chemoinformatics,Machine learning Get e-Alerts

ADVERTISEMENT RETURN TO ISSUEEditorialNEXTCall for Papers for the Special Issue: From Reaction Informatics to Chemical SpaceMatthias Rarey*Matthias RareyUniversität Hamburg, ZBH−Center for Bioinformatics, 20146 Hamburg, Germany*Email: [email protected]More by Matthias Rareyhttp://orcid.org/0000-0002-9553-6531, Marc C. Nicklaus*Marc C. NicklausNCI, NIH, CADD Group, NCI-Frederick, Frederick, Maryland 21702, United States*Email: [email protected]More by Marc C. Nicklaushttp://orcid.org/0000-0002-4775-7030, and Wendy WarrWendy WarrWendy Warr & Associates, Cheshire CW4 7HZ, U.K.More by Wendy Warrhttp://orcid.org/0000-0002-7064-4739Cite this: J. Chem. Inf. Model. 2021, 61, 4, 1531–1532Publication Date (Web):March 30, 2021Publication History Published online30 March 2021Published inissue 26 April 2021https://pubs.acs.org/doi/10.1021/acs.jcim.1c00321https://doi.org/10.1021/acs.jcim.1c00321editorialACS PublicationsCopyright © Published 2021 by American Chemical Society. This publication is available under these Terms of Use. Request reuse permissions This publication is free to access through this site. Learn MoreArticle Views11524Altmetric-Citations2LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail PDF (526 KB) Get e-AlertscloseSUBJECTS:Algorithms,Drug discovery,Molecules,Pharmaceuticals,Screening assays Get e-Alerts

The virtual workshop took place on May 18-20, 2021. It was a follow-up from the December 2020 NIH Workshop on Ultra Large Chemistry Databases. A major theme emerging from the December 2020 workshop was the fact that all the databases of a billion or more structures are virtual. For each virtual molecule the question then arises of whether, or how, it can be synthesized. The organizers therefore assembled speakers to give presentations about how reaction-related data are represented, captured, managed in databases, analyzed, used for drug design, applied in robotics, and exchanged locally as well as globally. This report summarizes talks from 27 practitioners in the reaction informatics field. The aim is to represent as accurately as possible the information that was delivered by the speakers; the report does not seek to be evaluative. The themes, in the order used for this report, were reaction representations, file formats, and standards; sources of reaction data; AI and machine learning applications of reaction-related data in de novo drug design, synthetic accessibility, synthesis planning, reaction prediction etc.; and automation and progression toward autonomous synthesis.

Eugene Garfield was a complex and remarkable man. He played the role of employer, mentor, friend, and role model to many people around the world and throughout his lifetime he was unwaveringly loyal to those who came to know him well. He also left a legacy far beyond the concept of citation indexing and bibliometrics, and the ideas that he developed during the latter half of the last century continue to fuel advances in cheminformatics and information science.

A special issue on computer-aided drug design (CADD) strategies in pharma discusses how CADD groups in different environments work. Perspectives were collected from authors in 11 organizations: four big pharmaceutical companies, one major biotechnology company, one smaller biotech, one private pharmaceutical company, two contract research organizations (CROs), one university, and one that spans the breadth of big pharmaceutical companies and one smaller biotech.

This article is the text for a pedagogical lecture to be given at the Strasbourg Summer School in Chemoinformatics in June 2104. It covers a very wide range of reaction topics including structure and reaction representation, reaction centers, atom‐to‐atom mapping, reaction retrieval systems, computer‐aided synthesis design, retrosynthesis, reaction prediction and synthetic feasibility. In the time available the coverage of each topic can only be cursory; the main usefulness of this article to the research community is the extensive bibliography.

ADVERTISEMENT RETURN TO ISSUEEditorialNEXTNinth International Conference on Chemical Structures, June 5–9, 2011, Noordwijkerhout, The NetherlandsWendy A. WarrCite this: J. Chem. Inf. Model. 2012, 52, 2, 277Publication Date (Web):February 6, 2012Publication History Published online6 February 2012Published inissue 27 February 2012https://pubs.acs.org/doi/10.1021/ci3000584https://doi.org/10.1021/ci3000584editorialACS PublicationsCopyright © 2012 American Chemical Society. This publication is available under these Terms of Use. Request reuse permissions This publication is free to access through this site. Learn MoreArticle Views565Altmetric-Citations-LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail PDF (106 KB) Get e-AlertscloseSUBJECTS:Chemical structure,Chemoinformatics,Students Get e-Alerts

There are many examples of scientific workflow systems [1, 2]; in this short article I will concentrate only on cheminformatics applications and the workflow tools most commonly used in cheminformatics, namely Pipeline Pilot [3] and KNIME [4]. Workflow solutions have been used for years in bioinformatics and other sciences, and some also have applications in so-called “business intelligence” and “predictive analytics”. Readers can find details of Discovery Net, Galaxy, Kepler, Triana, SOMA, SMILA, VisTrails, and others on the Web. Kappler has compared Competitive Workflow, Taverna and Pipeline Pilot [5]. Taverna has been widely used in bioinformatics but is also used with the Chemistry Development Kit (CDK) [6, 7]. CDK-Taverna workflows are made freely available at myExperiment.org [8]. (myExperiment.org also includes KNIME workflows.) DiscoveryNet was one of the earliest examples of a scientific workflow system; its concepts were later commercialized in InforSense Knowledge Discovery Environment (KDE). My 2007 review [1] centered on Pipeline Pilot and InforSense KDE; KNIME was then a relative newcomer. In 2009 the loss-making InforSense organization was acquired by IDBS and KDE has made progress in translational medicine [9]. InforSense’s ChemSense [10] used ChemAxon’s JChem Cartridge, and ChemAxon chemical structure, property prediction, and enumeration tools. ChemSense’s three major pharmaceutical customers have turned to other solutions. The InforSense Suite lives on but it not seen as a “personal productivity tool”; rather it is integrated into the IDBS ELN platform. KNIME and Pipeline Pilot are now the market leaders in personal productivity in cheminformatics.

This book constitutes the Proceedings of the conference "Chemical Structures: The International Laniguage of Chemistry", Noordwijkerhout, The Netherlands, May 31-June 4, 1987. The conference was jointly sponsored by the Chemical Structure Association, the American Chemical Society Divi- sion of Chemical Information, and the Chemical Information Groups of the Royal Society of Chemistry and the German Chemical Society. The purpose of the conference was to bring together experts to discuss and to further basic and applied research and development in the proicessing, storage, retrieval and use of chemical structures, to further basic and applied research and development in the processing,sto- rage, retrieval and use of chemical structures, to foster co-operation among major chemical information organisations in North America and Europe. Subjects covered included integrated in-house databases, substructure searching methodology, spectral databanks, new technologies (microcom- puters, CD-ROM, parallel processing and expert systems) and chemical reactions.