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).
DOI: https://www.doi.org/10.1186/s13321-021-00517-z
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).
DOI:
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).
DOI: https://www.doi.org/10.1186/s13321-019-0357-4
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).
DOI:

InChI Drug Discovery

InChI ML & AI

TUCAN: A molecular identier and descriptor applicable to the whole periodic table from hydrogen to oganesson
JC Brammer, G Blanke, C Kellner, A Hoffmann, Sonja Herres-Pawlis, Ulrich Schatzschneider
preprint, 2022.
DOI: https://doi.org/10.21203/rs.3.rs-1466562/v1
Data Resource for Prediction of Gas-Phase Thermodynamic Properties of Small Molecules
William Bains, Janusz Jurand Petkowski , Zhuchang Zhan and Sara Seager
Molecules.Data 7,33 2022.
DOI: https//doi.org/10.3390/data7030033
A general procedure for rounding m/z values in low-resolution mass spectra
Mikhail Khrisanfov, Andrey Samokhin
Rapid Comm in Mass Spec Volume36, Issue11 2022.
DOI: https://doi.org/10.1002/rcm.9294
Analysing a billion reactions with the RInChI
Jonathan M. Goodman , Gerd Blanke  and Hans Kraut
Pure and Applied Chemistry, vol. , no. , 2022.
DOI: https://doi.org/10.1515/pac-2021-2008
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.
DOI: https://doi.org/10.1016/j.tem.2022.04.004