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InChI Related Publications
The International Chemical Identifier
InChI is a character string generated by computer algorithm, originally developed by the International Union of Pure and Applied Chemistry (IUPAC). InChI is a Standard Identifier for chemical databases and is essential for 21st century communication, enabling effective information management across chemistry.
IUPAC Division VIII established the InChI Subcommittee to develop the scientific rules for representing defined chemical structures, initially focusing on organic molecules. For other aspects of chemical structures (tautomers, inorganic, organometallic, etc.), the Subcommittee has established Working Groups to extend the Standard to additional areas of chemistry. The conceptual design and direction is decided by the IUPAC Working Groups which are made up of experts in the associated fields. More information on the Working Groups is available here.
InChI with its associated InChIKey were developed as a non-proprietary and open international standard. The InChI algorithm turns chemical structures into unique machine readable strings. InChI and InChIKEY are used for describing, storing and searching chemical structures and all of the associated software components are non-proprietary and open source.
The InChI Trust
The InChI Trust is a UK charity that oversees the implementation and new rules developed and approved by IUPAC through the Working Groups. The Trust aims to further expand the use the InChI standard with extended chemical and computational capabilities. The Trust also promotes the use of the InChI algorithm.
A broad community of scientists and developers continues to extend the InChI Standard. Much of this effort is contributed by our sponsors and supporters. Contact any of them or reach out directly to us at the InChI Trust for more information or with any questions.
What is InChI and InChI KEY?
InChI is a structure-based identifier, strictly unique, and non-proprietary, open source and freely accessible.
InChIKey is a hashed version of InChI which allows for a compact representation and for searching in standard search engines like Google.
Latest InChI News (View All InChI News)
August 25, 2022: InChI in the Wild: Celebrating Over 20 years of InChI Development in Memory of InChI Developer Igor Pletnev
This symposium honoring the many contributions of Igor Pletnev to the InChI project was held as part of the ACS Chicago 2022 meeting on Sunday August 21. Also covered were many research and development efforts to extend the InChI standard into additional areas of chemistry. The slide decks for these presentations are now available here.
July 1, 2022: Research Assistant/Associate - Software Development Position Open
Professor Dr. Sonja Herres-Pawlis, Institute of Inorganic Chemistry at RWTH Aachen University, has announced an open Reseach Assisstant position. The work will include further development of the IUPAC International Chemical Identifier (InChI), documentation of the programming developments and testing of extensions. The research group investigates topics in bioinorganic chemistry, sustainable polymerization catalysis, coordination chemistry and catalytic applications.
More details on the position or to apply, Click HERE.
June 16, 2022: The InChI Trust Session at the Fall 2022 ACS Meeting in Chicago
The InChI Trust has set up an all day session at the August 2022 ACS Meeting in Chicago. The session will cover the InChI standard as well as many extensions to the standard that are under development. The details of the session can be found on this webpage.
Where are InChI and InChI Key Used?
InChI is used by most of the large chemical databases and software applications handling many millions of chemical structures.
InChI enables the linking and interlinking of chemistry and chemical structures on the web and computer platforms. By enhancing the discoverability of chemical structures, InChI advances the ‘FAIR Guiding Principles for scientific data management and stewardship’. FAIR was published in 2016 to provide guidelines to improve the Findability, Accessibility, Interoperability, and Reuse of digital assets. InChI provides ‘Findability’ for chemical structures and extends Interoperability between platforms, both of which foster Accessibility and Reuse!
InChIKEY Implemented in Google
Google has implemented the ability to use an InChIKEY for queries. An InChIKEY can simple be embedded in a Google query and it will be used by Google to query for information on that specific chemical.
Google has implemented the ability to use an InChIKLEY for queries. An InChIKEY can simple be embedded in a Google query and it will be used by Google to query all the information related to that chemical structure. This includes most patents and a broad set of additional chemical databases.
related to that chemical structure. This includes most patents and a broad set of additional chemical databases.
InChI: Chicago ACS 21 Aug 2022
InChI In the Wild: Celebrating Over 20 years of InChI Development in Memory of InChI Developer Igor Pletnev
About us: WHO ARE WE ?
The diverse group of scientists and developers that contribute to the InChI projects come from industry, academia and government. They participate in one or more of the following groups:
Upcoming Events of Interest. (See Full List)
October 18, 2022 – October 19, 2022
BioIT World Europe, Berlin
Join Distinguished Members of the Bio-IT Community in Berlin, Germany this October to Explore the Intersection of IT and Life Sciences . There will be 5 In-Depth Bio-IT Focused Conference Tracks: R&D in Pharma; AI for Pharma; Storage Infrastructure & Cloud Computing; Data Management; Bioinformatics. Bio-IT World has united a community of leading life sciences, pharmaceutical, clinical, healthcare, informatics, and technology experts in the fields of biomedical research, drug discovery & development, and healthcare from around the world. Join your colleagues for updates from inspiring keynotes, more than 60 presentations across five tracks, and 2 days of interactive discussion and networking.
No InChI Participation
January 9, 2023 – January 11, 2023
AnalytiX-2023: The 9th Annual Conference of AnalytiX-2023, Sapporo, Japan
AnalytiX, since 2012, has been attracting more than 3,000 participants from over 50 countries and regions. AnalytiX-2023 will provide participants scientific exchanges and frontier information in the research fields of Analytical Chemistry. World-class business & academic speakers will discuss the challenges and opportunities in the parallel sessions.
January 9, 2023 – January 11, 2023
Annual World Congress of Food and Nutrition , Sapporo, JAPAN
The scientific program includes plenary/keynote lectures, session talks and posters focused on: Food Economy, Policy and Laws, Basic Research of Food Science, Advanced Food Technologies, Food Detection, Quality and Safety Control, Special Food Research, Nutraceuticals and Functional Foods, Diet, Advances in Nutrition Research, Human Nutrition through Life Course, Nutrition and Disease Management.
Recent Publications and Presentations (See Full List)
Overview Papers – most recent (See Full List)
J Cheminform 13 40 (2021).
Boucher, R.; Heller, S.; McNaught, A.
Chem Int 39 (3) 47–47 (2017).
Heller, Stephen R.; McNaught, Alan; Pletnev, Igor; Stein, Stephen; Tchekhovskoi, Dmitrii
J Cheminform 7 23 (2015).
InChI Development Papers – most recent (See Full List)
Mario Krenn , Qianxiang Ai , Senja Barthel , Nessa Carson , Angelo Frei , Nathan C. Frey , Pascal Friederich , Theophile Gaudin , Alberto Alexander Gayle , Kevin Maik Jablonka , Rafael F. Lameiro , Dominik Lemm , Alston Lo Seyed Mohamad Moosavi , Jos ́e Manuel Napoles-Duarte , AkshatKumar Nigam, Robert Pollice , Kohulan Rajan , Ulrich Schatzschneider , Philippe Schwaller Marta Skreta , Berend Smit , Felix Strieth-Kalthoff , Chong Sun , Gary Tom , Guido Falk von Rudorff , Andrew Wang , Andrew White Adamo Young , Rose Yu , and Alan Aspuru-Guzik
physics.chem-ph 31 Mar 2022.
XC Zhang, JC Yi, GP Yang, CK Wu, TJ Hou, DS Cao
Briefings in Bioinformatics 23, (2022) 2, bbac033.
G Schadow, Y Borodina, V Delannée, WD Ihlenfeldt…
ChemRxiv. Cambridge: Cambridge Open Engage; 2022
Diego Garay-Ruiz, Carles Bo
ChemRxiv. Cambridge: Cambridge Open Engage; 2021;
AI/ML Papers Citing InChI – most recent (See Full List)
Adriano Rutz, Maria Sorokina, Jakub Galgonek, Daniel Mietchen, Egon Willighagen, Arnaud Gaudry, James G Graham, Ralf Stephan, Roderic Page, Jiří Vondrášek, Christoph Steinbeck, Guido F Pauli, Jean-Luc Wolfender, Jonathan Bisson Is a corresponding author , Pierre-Marie Allard
research eLife 11:e70780 (2022).https://doi.org/10.7554/eLife.70780
Khushboo Borah, Martin Bey, Ye Xu, Jim Barber, Catia Costa, Jane Newcombe, Khushboo Borah, Martin Bey, Ye Xu, Jim Barber, Catia Costa, Jane Newcombe, Axel Theorell, Melanie J Bailey, Dany JV Beste, Johnjoe McFadden, Katharina Nöh
bioRxiv preprint 2022.
Umit V. Ucak, Islambek Ashyrmamatov, and Juyong Lee
chemRxiv preprint 2022.
Nikhil Pillai, Aparajita Dasgupt, Sirimas Sudsakorn, Jennifer Fretlan, Panteleimon D.Mavroudis
Drug Discovery Today,2022.
Scientific Papers Citing InChI – most recent (See Full List)
Jonathan M. Goodman , Gerd Blanke and Hans Kraut
Pure and Applied Chemistry, vol. , no. , 2022.
Retu Haikonen, Olli Kärkkäinen, Ville Koistinen, Kati Hanhineva
Trends in Endocrinology & Metabolism, 2022.
Robert M. Hanson , Damien Jeannerat , Mark Archibald , Ian J. Bruno , Stuart J. Chalk , Antony N. Davies , Robert J. Lancashire , Jeffrey Lang and Henry S. Rzepa
Pure and Applied Chemistry, vol. , no. , 2022.
Tess Richman, Elyssa Arnold & Antony J. Williams
Sci Data 9, 180 (2022).
Drug Discovery Papers Citing InChI – most recent (See Full List)
Rengul Cetin-Atalay; Deniz Cansen Kahraman; Esra Nalbat; Ahmet Sureyya Rifaioglu; Ahmet Atakan; Ataberk Donmez; Heval Atas; M. Volkan Atalay; Aybar C. Acar; Tunca Doğan
J Gastrointestinal Cancer (2021)
Expert Opinion on Drug Disc (2021).
Rui P.S. Patrício, Paula A. Videirab, Florbela Pereira
Bioorganic & Medicinal Chemistry 53, 116530 (2022).
Grisoni, F., Schneider, G.
Artificial Intelligence in Drug Design (2022).
InChI OUTREACH will be published on a regular basis every 2 to 3 months. We will include the latest news, topics of interest, discussions on various aspects of InChI. Click on the image below of the first issue to view and download it.
CLICK HERE to subscribe to future issues of InChI OUTREACH.