Papers of Interest using or about InChI

InChI Papers of Interest

InChI Overview

InChI Development

InChI version 1.06: now more than 99.99% reliable.
Goodman, Jonathan M.; Pletnev, Igor; Thiessen, Paul; Bolton, Evan; Heller, Stephen R.
J Cheminform 13 40 (2021).
Toward a Comprehensive Treatment of Tautomerism in Chemoinformatics Including in InChI V2.
Dhaked, Devendra K.; Ihlenfeldt, Wolf-Dietrich; Patel, Hitesh; Delannée, Victorien; Nicklaus, Marc C.
J Chem Inf Model 60 1253-1275 (2020).
Capturing mixture composition: an open machine-readable format for representing mixed substances.
Clark, Alex M.; McEwen, Leah R.; Gedeck, Peter; Bunin, Barry A.
J Cheminform 11 33 (2019).
International chemical identifier for reactions (RInChI).
Grethe, Guenter; Blanke, Gerd; Kraut, Hans; Goodman, Jonathan M.
J Cheminform 10 22 (2018).
DOI: 10.1186/s13321-018-0277-8
UniChem: Extension of InChI-Based Compound Mapping to Salt, Connectivity and Stereochemistry Layers
Chambers, Jon; Davies, Mark; Gaulton, Anna; Papadatos, George; Hersey, Anne; Overngton, John P.
 J Cheminformatics 6 (1) 43 (2014).

InChI Drug Discovery


Automated generation of molecular derivatives – DerGen software package
Ilia Kichev, Lyuben Borislavov, AliaTadjer

Analysing a billion reactions with the RInChI
Jonathan M. Goodman , Gerd Blanke  and Hans Kraut
Pure and Applied Chemistry, vol. , no. , 2022.
Diet- and microbiota-related metabolite, 5-aminovaleric acid betaine (5-AVAB), in health and disease
Retu Haikonen, Olli Kärkkäinen, Ville Koistinen, Kati Hanhineva
Trends in Endocrinology & Metabolism, 2022.
IUPAC specification for the FAIR management of spectroscopic data in chemistry (IUPAC FAIRSpec) – guiding principles
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.
Curation of a list of chemicals in biosolids from EPA National Sewage Sludge Surveys & Biennial Review Reports
Tess Richman, Elyssa Arnold & Antony J. Williams
Sci Data 9, 180 (2022).