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

Insight into the biotechnology potential of Alicyclobacillus tolerans from whole genome sequence analysis and genome-scale metabolic network modeling
Enuh Blaise Mangaa, Belma Nural Yaman, Pınar Aytar Celikac
J Microbiological Methods pre-proof, 2022.
DOI: https://doi.org/10.1016/j.mimet.2022.106459
Launching a materials informatics initiative for industrial applications in materials science, chemistry, and engineering
Jeffrey M. Ting  and Corinne E. Lipscomb
Pure and Applied Chemistry, vol. , no. , 2022.
DOI: https://doi.org/10.1515/pac-2022-0101
OntoPESScan: An Ontology for the Exploration of Potential Energy Surfaces
Angiras Menon, Laura Pascazio, Daniel Nurkowski, Feroz Farazi, Sebastian Mosbach, Jethro Akroyd, Markus Kraft
Cambridge Centre for Comp Chem Eng preprint, 2022.
DOI: https://como.ceb.cam.ac.uk/media/preprints/c4e_am2145_preprint_294.pdf
Molecular Sonification for Molecule to Music Information Transfer.
Babak Mahjour, Jordan Bench, Rui Zhang, Jared Frazier, Tim Cernak
preprint, 2022.
DOI: https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6236172dd75627dbfb1e0c92/original/molecular-sonification-for-molecule-to-music-information-transfer.pdf
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