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
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:
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
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
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:
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
Yuel: Improving the Generalizability of Structure-Free Compound–Protein Interaction Predictions
J Wang, NV Dokholyan
Chem. Inf. Model (2022) 463–471
DOI: https://doi.org/10.1021/acs.jcim.1c01531
J Wang, NV Dokholyan
Chem. Inf. Model (2022) 463–471
DOI: https://doi.org/10.1021/acs.jcim.1c01531
Automatic kinetic model generation: a novel modeling approach for liquid-phase processes
Gust Popelier
Dissertation for Master of Science in Chemical Engineering, Ghent U (2022).
DOI:
Gust Popelier
Dissertation for Master of Science in Chemical Engineering, Ghent U (2022).
DOI:
Biosynthesis and Biological Profiling of Collinolactone and Semisynthetic Derivatives and MetaboIDent, a Novel Tool for Automated Dereplication
JC Schmid
Ph D Dissertation; Mathematics and Natural Sciences. Eberhard Karls University of Tübingen.
DOI: https://tobias-lib.ub.uni-tuebingen.de/xmlui/bitstream/handle/10900/137947/Dissertation_Schmid.pdf?sequence=2&isAllowed=y
JC Schmid
Ph D Dissertation; Mathematics and Natural Sciences. Eberhard Karls University of Tübingen.
DOI: https://tobias-lib.ub.uni-tuebingen.de/xmlui/bitstream/handle/10900/137947/Dissertation_Schmid.pdf?sequence=2&isAllowed=y
Combustion, Chemistry, and Carbon Neutrality
Katharina Kohse-Höinghaus
Proceedings Volume 12566, 5th Int Conf on Comp Info Sci & AI (CISAI 2022); 1256628 (2023)
DOI: https://doi.org/10.1021/acs.chemrev.2c00828
Katharina Kohse-Höinghaus
Proceedings Volume 12566, 5th Int Conf on Comp Info Sci & AI (CISAI 2022); 1256628 (2023)
DOI: https://doi.org/10.1021/acs.chemrev.2c00828
The Next Frontier of Environmental Unknowns: Substances of Unknown or Variable Composition, Complex Reaction Products, or Biological Materials (UVCBs)
Adelene Lai, Alex M. Clark, Beate I. Escher, Marc Fernandez, Leah R. McEwen, Zhenyu Tian, Zhanyun Wang, Emma L. Schymanski
Environ. Sci. Technol. 2022.
DOI: https://doi.org/10.1021/acs.est.2c00321
Adelene Lai, Alex M. Clark, Beate I. Escher, Marc Fernandez, Leah R. McEwen, Zhenyu Tian, Zhanyun Wang, Emma L. Schymanski
Environ. Sci. Technol. 2022.
DOI: https://doi.org/10.1021/acs.est.2c00321