InChIs and Registry Numbers by Jeffery Leigh From the journal Chemistry International — Newsmagazine for IUPAC https://doi.org/10.1515/ci.2012.34.6.23
InChI Tag: Search
11 posts
PubChem chemical structure standardization Volker D. Hähnke, Sunghwan Kim & Evan E. Bolton Journal of Cheminformatics volume 10, Article number: 36 (2018) Background: PubChem is a chemical information repository, consisting of three primary databases: Substance, Compound, and BioAssay. When individual data contributors submit chemical substance descriptions to Substance, the unique […]
Chemical Entity Semantic Specification: Knowledge representation for efficient semantic cheminformatics and facile data integration Leonid L Chepelev & Michel Dumontier Journal of Cheminformatics volume 3, Article number: 20 (2011 Abstract: Background: Over the past several centuries, chemistry has permeated virtually every facet of human lifestyle, enriching fields as diverse as medicine, agriculture, manufacturing, warfare, and electronics, among […]
Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on Journal of Cheminformatics volume 3, Article number: 37 (2011) Noel M O’Boyle, Rajarshi Guha, Egon L Willighagen, Samuel E Adams, Jonathan Alvarsson, Jean-Claude Bradley, Igor V Filippov, Robert M Hanson, Marcus D Hanwell, Geoffrey R […]
Detection of IUPAC and IUPAC-like chemical names Roman Klinger, Corinna Kolá?ik, Juliane Fluck, Martin Hofmann-Apitius, Christoph M. Friedrich Bioinformatics, Volume 24, Issue 13, July 2008, Pages i268–i276, https://doi.org/10.1093/bioinformatics/btn181 Motivation: Chemical compounds like small signal molecules or other biological active chemical substances are an important entity class in life science publications and patents. Several representations and nomenclatures […]
How Many Miles Have We Gone, InChI by InChI? by Alex Tropsha and Antony Williams Chemistry International — Newsmagazine for IUPAC https://doi.org/10.1515/ci.2012.34.5.33
InChI: connecting and navigating chemistry Antony J Williams Journal of Cheminformatics volume 4, Article number: 33 (2012) Abstracrt: The International Chemical Identifier (InChI) has had a dramatic impact on providing a means by which to deduplicate, validate and link together chemical compounds and related information across databases. Its influence has […]
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 […]
The Semantic Chemical Web: GoogleInChI and other Mashups Peter Murray-Rust at Google Tech Talks Sept 13, 2006
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) […]
Comprehensive 2015 article published in Springer’s Journal of Computer-Aided Molecular Design. Here is the abstract, The IUPAC International Chemical Identifier (InChI) is a non-proprietary, international standard to represent chemical structures. It was conceived 15 years ago, and has been is use for 10 years. The InChI Trust is developing and […]