AI/ML Papers Using InChI

Papers Citing InChI and Using Various AI/ML Applications

InChI As a Research Data Management Tool
Rzepa, Henry; Mclean, Andrew; Harvey, Matthew J.
Chem Int 38 (3–4) 24–26 (2016).
DOI: https://doi.org/10.1515/ci-2016-3-408
Expanding DP4: application to drug compounds and automation.
Ermanis, Kristaps; Parkes, Kevin E. B.; Agback, Tatiana; Goodman, Jonathan M.
Org Biomol Chem 14 3943-3949 (2016).
DOI: https://www.inchi-trust.org/wp
Chemical Databases: Curation or Integration by User-Defined Equivalence?
Hersey, Anne; Chambers, Jon; Bellis, Louisa; Bento, A. Patricia; Gaulton, Anna; Overngton, John P.
Drug Discov Today Technologies 14, 17–24 (2015).
DOI: https://doi.org/10.1016/j.ddtec.2015.01.005
Get Your Atoms in Order–An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm.
Schneider, Nadine; Sayle, Roger A.; Landrum, Gregory A.
J Chem Inf Model 55 2111-2120 (2015).
DOI: https://www.inchi-trust.org/wp
The Royal Society of Chemistry and the delivery of chemistry data repositories for the community.
Williams, Antony; Tkachenko, Valery
J Comput Aided Mol Des 28 1023-1030 (2014).
DOI: 10.1007/s10822-014-9784-5
On InChI and evaluating the quality of cross-reference links.
Galgonek, Jakub; Vondrášek, Jiří
J Cheminform 6 15 (2014).
DOI: https://www.inchi-trust.org/wp
Comparative evaluation of open source software for mapping between metabolite identifiers in metabolic network reconstructions: application to Recon 2.
Haraldsdóttir, Hulda S.; Thiele, Ines; Fleming, Ronan Mt
J Cheminform 6 2 (2014).
DOI: https://www.inchi-trust.org/wp
Applications of the InChI in cheminformatics with the CDK and Bioclipse.
Spjuth, Ola; Berg, Arvid; Adams, Samuel; Willighagen, Egon L.
J Cheminform 5 14 (2013).
DOI:
MMsDusty: an Alternative InChI-Based Tool to Minimize Chemical Redundancy.
Fanton, Marco; Floris, Matteo; Cristiani, Andrea; Olla, Stefania; Medda, Ricardo; Sabbadin, Davide; Bulfone, Alessandro; Moro, Stefano
Mol Inform 32 681-684 (2013).
DOI: https://www.inchi-trust.org/wp
MetaboSearch: tool for mass-based metabolite identification using multiple databases.
Zhou, Bin; Wang, Jinlian; Ressom, Habtom W.
PLoS One 7 e40096 (2012).
DOI: 10.1371/journal.pone.0040096