InChI in the wild: an assessment of InChIKey searching in Google Christopher Southan Journal of Cheminformatics 2013, 5:10 http://www.jcheminf.com/content/5/1/10 Abstract: While chemical databases can be queried using the InChI string and InChIKey (IK) the latter was designed for open-web searching. It is becoming increasingly effective for this since more sources […]
InChI Tag: Publication
63 posts
On InChI and evaluating the quality of cross-reference links Jakub Galgonek & Ji?í Vondrášek Journal of Cheminformatics volume 6, Article number: 15 (2014) Background: There are many databases of small molecules focused on different aspects of research and its applications. Some tasks may require integration of information from various databases. […]
InChI, the IUPAC International Chemical Identifier Stephen R Heller1, Alan McNaught2, Igor Pletnev, Stephen Stein and Dmitrii Tchekhovskoi Heller et al. Journal of Cheminformatics (2015) 7:23 DOI 10.1186/s13321-015-0068-4 Abstract: This paper documents the design, layout and algorithms of the IUPAC International Chemical Identifier, InChI.
Abstract The IUPAC International Chemical Identifier (InChI) is a non-proprietary, machine-readable chemical structure representation format enabling electronic searching, and interlinking and combining, of chemical information from different sources. It was developed from 2001 onwards at the U.S. National Institute of Standards and Technology under the auspices of IUPAC’s Chemical Identifier […]
Abstract The HIV structural database (HIVSDB) is a comprehensive collection of the structures of HIV protease, both of unliganded enzyme and of its inhibitor complexes. It contains abstracts and crystallographic data such as inhibitor and protein coordinates for 248 data sets, of which only 141 are from the Protein Data […]
Additive InChI-based optimal descriptors: QSPR modeling of fullerene C 60 solubility in organic solvents Journal of Mathematical Chemistry volume 46, pages1232–1251 (2009) Abstract: Optimal descriptors calculated with International Chemical Identifier (InChI) have been used to construct one-variable model of the solubility of fullerene C 60 in organic solvents . Attempts to calculate the model for three splits into […]
Capturing mixture composition: an open machine-readable format for representing mixed substances Alex M. Clark, Leah R. McEwen, Peter Gedeck & Barry A. Bunin Journal of Cheminformatics volume 11, Article number: 33 (2019) Abstract: We describe a file format that is designed to represent mixtures of compounds in a way that […]
QSAR-modeling of toxicity of organometallic compounds by means of the balance of correlations for InChI-based optimal descriptors Toropov, A. A., Toropova, A. P., & Benfenati, E. (2010 Molecular diversity, 14(1), 183-192. This paper present a use of InChI-based molecular descriptors to predict toxicity. Its abstract follows. “Quantitative structure“activity relationships (QSAR) […]
InChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors by correlation balance European Journal of Medicinal Chemistry Volume 45, Issue 4, April 2010, Pages 1387-1394 Abstract: The International Chemical Identifier (InChI) has been used to construct InChI-based optimal descriptors to model the binding affinity for fullerene[C60]-based inhibitors of human […]
Use of the international chemical identifier for constructing QSPR-model of normal boiling points of acyclic carbonyl substances Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati, Danuta Leszczynska & Jerzy Leszczynski Journal of Mathematical Chemistry volume 47, pages355–369 (2010) Optimal descriptors calculated with international chemical identifier have been used to construct […]
The Chemical Translation Service—a web-based tool to improve standardization of metabolomic reports Gert Wohlgemuth, Pradeep Kumar Haldiya, Egon Willighagen, Tobias Kind, Oliver Fiehn Author Notes Bioinformatics, Volume 26, Issue 20, October 2010, Pages 2647–2648, https://doi.org/10.1093/bioinformatics/btq476 Summary: Metabolomic publications and databases use different database identifiers or even trivial names which disable queries […]
Failures of fractional crystallization: ordered co-crystals of isomers and near isomers S. P. Kelley, L. Fábián and C. P. Brock Acta Cryst. (2011). B67, 79-93 https://doi.org/10.1107/S0108768110048135 Abstract: A list of 270 structures of ordered co-crystals of isomers, near isomers and molecules that are almost the same has been compiled. Searches […]
Simplified Molecular Input-Line Entry System and International Chemical Identifier in the QSAR Analysis of StyrylquinolineDerivatives as HIV-1 Integrase Inhibitors Alla P. Toropova, Andrey A. Toropov, Emilio Benfenati, Giuseppina Gini First published: 26 February 2011 https://doi.org/10.1111/j.1747-0285.2011.01109.x The simplified molecular input-line entry system (SMILES) and IUPAC International Chemical Identifier (InChI) were examined […]
Representation of chemical structures\ Wendy A. Warr, Wires Computational Molecular Science, Volume1, Issue4, July/August 2011, Pages 557-579 First published: 30 March 2011 https://doi.org/10.1002/wcms.36 Abstract: At the root of applications for substructure and similarity searching, reaction retrieval, synthesis planning, drug discovery, and physicochemical property prediction is the need for a machineâ€readable […]
InChI: a user’s perspective Steven M Bachrach Journal of Cheminformatics volume 4, Article number: 34 (2012) Abstract: Exchange of chemical structures between practicing chemists is essential to chemical communication. The International Chemical Identifier (InChI) provides a means for lossless communication of structures without resort to any proprietary software or databases […]
Chemistry International, Volume 38, Issue 3-4, Pages 24–26 Abstract Progress in science has always been driven by data as a primary research output. This is especially true of the data-centric fields of molecular sciences. Scholarly journals in chemistry in the 19th century captured a (probably small) proportion of research data […]
UniChem: extension of InChI-based compound mapping to salt, connectivity and stereochemistry layers Chambers et al. Journal of Cheminformatics 2014, 6:43 Abstract UniChem is a low-maintenance, fast and freely available compound identifier mapping service, recently made available on the Internet. Until now, the criterion of molecular equivalence within UniChem has been […]
Data Formats for Elementary Gas Phase Kinetics, Part 1: Unique Representations of Species at the Molecular Level BURGESS, D. R., MANION, J. A. and HAYES, C. J. (2014), J. Chem. Kinet., 46: 640-650. doi:10.1002/kin.20875 Abstract Standardized electronic formats for data are needed to efficiently and transparently communicate the results of […]
Spjuth et al. Journal of Cheminformatics 2013, 5:14 Abstract Background: The InChI algorithms are written in C++ and not available as Java library. Integration into software written in Java therefore requires a bridge between C and Java libraries, provided by the Java Native Interface (JNI) technology. Results: We here describe […]
CVDHD: a cardiovascular disease herbal database for drug discovery and network pharmacology Jiangyong Gu, Yuanshen Gui, Lirong Chen, Gu Yuan & Xiaojie Xu Journal of Cheminformatics volume 5, Article number: 51 (2013) Abstract Background: Cardiovascular disease (CVD) is the leading cause of death and associates with multiple risk factors. Herb […]
InChI – the worldwide chemical structure identifier standard Stephen Heller, Alan McNaught, Stephen Stein, Dmitrii Tchekhovskoi & Igor Pletnev Journal of Cheminformatics volume 5, Article number: 7 (2013) Abstract: Since its public introduction in 2005 the IUPAC InChI chemical structure identifier standard has become the international, worldwide standard for defined […]
This is an article in Catalan that provides an introduction to chemical information and describes InChI along with other chemical identifiers. Its abstract reads: “Chemical information, once managed in books paradigmatically in Chemical Abstracts and several handbooks, has now migrated to Internet. Nowadays many large databases, both commercial and freely […]
This May 2018 open access Journal of Cheminformatics article by Guenter Grethe et al., describes the first official version (RInChI-V1.00) that was released in March of 2017 and is available for download at the InChI Trust (https://www.inchi-trust.org/wp/downloads/). RInChI provides a standard for the representation of chemical reactions . As different […]