InChI Tag: Database Applications
15 posts
Evaluated Kinetic Data for Atmospheric Chemistry Description The IUPAC Task Group on Atmospheric Chemical Kinetic Data Evaluation is continuing to update and expand the evaluations, which have been published in a series of ten peer reviewed articles in J. Phys. Chem. Ref. Data, and six recent articles in Atmos. Chem. Phys. journals. […]
A database of chemical structures and identifiers used in the control of WADA Prohibited Substances Description WADA’s role is to help regulate doping internationally working with international sports federations and governments. The list of regulated substances is published annually (https://www.wada-ama.org/en/what-we-do/the-prohibited-list), with substances listed in sub-categories (e.g. stimulants and anabolic agents) […]
Redesign of Handling of Tautomerism for InChI V2 Description The IUPAC International Chemical Identifier (InChI) algorithm is now well established as a powerful means of denoting the basic chemical structure of a well-defined, small (<1024 atoms) organic molecule as a unique machine-readable character string, suitable for electronic data storage, searching […]
Development of a Machine Accessible Kinetic Databank for Radical Polymerizations Machine-learning is a young discipline in the chemical sciences that has nonetheless led to significant changes in research approaches in a relatively short time span. Any machine-assisted research approach requires training sets and machine-readable databases to retrieve information from. A […]
Tautomer Database: A Comprehensive Resource for Tautomerism Analyses Devendra K. Dhaked, Laura Guasch, and Marc C. Nicklaus https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8456363/ Abstract: We report a database of tautomeric structures that contains 2819 tautomeric tuples extracted from 171 publications. Each tautomeric entry has been annotated with experimental conditions reported in the respective publication, […]
How can the International Chemical Identifier (InChI) be extended to non-trivial chemicals? Slideshow uploaded to Figshare
UniChem: a unified chemical structure cross-referencing and identifier tracking system Jon Chambers, Mark Davies, Anna Gaulton, Anne Hersey, Sameer Velankar, Robert Petryszak, Janna Hastings, Louisa Bellis, Shaun McGlinchey & John P Overington Journal of Cheminformatics volume 5, Article number: 3 (2013) Abstract: UniChem is a freely available compound identifier mapping […]
Consistency of systematic chemical identifiers within and between small-molecule databases Saber A Akhondi, Jan A Kors & Sorel Muresan Journal of Cheminformatics volume 4, Article number: 35 (2012) Abstract Background: Correctness of structures and associated metadata within public and commercial chemical databases greatly impacts drug discovery research activities such as […]
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 […]
MMsDusty: an Alternative InChI-Based Tool to Minimize Chemical Redundancy Molecular Informatics, Volume32, Issue8, August 2013, Pages 681-684 Marco Fanton, Matteo Floris, Andrea Cristiani, Stefania Olla, Ricardo Medda, Davide Sabbadin, Alessandro Bulfone, Stefano Moro MMsDusty is an alternative web-oriented InChI-based normalization tool developed with the specific aim to efficiently analyze and remove chemical redundancy, […]
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 […]
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 […]
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 […]
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 […]