Online mixtures demo, with MInChI generator Cheminformatics 2.0 Blog Post, Alex M. Clark The above blog goes over how to use the MInChI Demo MInChI Demo
InChI Tag: Scientific Applications
24 posts
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 […]
Handling of Inorganic compounds 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 (IUPAC Division VIII InChI Subcommittee is now starting work on a complete overhaul of the InChI algorithm, […]
InChI Requirements for Representation of Organometallic and Coordination Compound Structures Description The IUPAC International Chemical Identifier (InChI) algorithm is now well established as a powerful means of denoting the chemical structure of a well-defined, small [molecules]. The IUPAC Division VIII InChI Subcommittee is now working on widening the range of […]
Finalization of InChI standards for major chemistry areas, including organometallics and tautomers Description InChI is the poster child/showpiece for the IUPAC efforts to go digital and be the accepted organization for digital chemistry in the 21st century. The goal of this in-person subcommittee meeting is to update and finalize the […]
Enhanced recognition and encoding of stereoconfiguration by InChI tools Description InChI and InChIKey already are very useful for identification and search of substances in various sources of chemical information. While InChI tools resolve most aspects of constitutional isomerism, especially for organic substances, some types of stereoisomerism and representations of stereoconfiguration […]
InChI extension for mixture composition Description: This project proposes to encode chemical composition of mixtures within the IUPAC International Chemical Identifier (InChI). This innovation will extend the utility of the InChI as a general purpose identifier of chemicals and chemical systems beyond indexing by individual compounds. The ability to chemically […]
InChI extension for nanomaterials Description: This project will develop the technical specification and the software to generate NInChIs. The initial approach and first NInChI generator[1] were published by Lynch et al., 2020[2] and represents a proof of concept for the current proposal’s methodology. As demonstrated in the paper, the collective knowledge of the nanoEHS […]
Objective To establish requirements for extending the applicability of the IUPAC International Chemical Identifier to polymeric substances. Description The IUPAC International Chemical Identifier (InChI) algorithm is now well established as a powerful means of denoting a well-defined chemical structure as a unique machine-readable character string, suitable for electronic data storage, […]
Henrique dos Santos Silva Dissertation for Master’s Degree in Biochemistry Specialization in Biochemistry, U Lisbon, Portugal AI/ML Published: (Jun/2022) Abstract: FT-ICR-MS instruments have an ultra-high resolution and extreme mass accuracy, which allows for the unambiguous attribution of chemical formulas to metabolites. This work aimed to develop a tool for classifying FT-ICR-MS-based […]
PubChem: Advancing chemical information through InChI Evan Bolton InChI in the Wild: Celebrating Over 20 years of InChI Development in Memory of InChI Developer Igor PletnevFall 2022 ACS National Meeting2022-08-21 Abstract: The PubChem project (https://pubchem.ncbi.nlm.nih.gov) has been a long time user and contributor to the InChI project. The impact of the InChI project on […]
InChI for Inorganics Alex M. Clark Cheminformatics 2.0 blog September 10, 2019 This blog post goes over extending InChI to inorganic compounds and goes over a variety of bonding patterns that could be of interest to educators. There is also a link to the GitHub that has a lot of […]
A possible extension to the RInChI as a means of providing machine readable process data Philipp-Maximilian Jacob, Tian Lan, Jonathan M. Goodman & Alexei A. Lapkin Journal of Cheminformatics volume 9, Article number: 23 (2017) Abstract: The algorithmic, large-scale use and analysis of reaction databases such as Reaxys is currently […]
Tautomerism of Warfarin: Combined Chemoinformatics, Quantum Chemical, and NMR Investigation Laura Guasch, Megan L. Peach, and Marc C. Nicklaus https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7724503/ J Org Chem. 2015 Oct 16; 80(20): 9900-9909. Abstract: Warfarin, an important anticoagulant drug, can exist in solution in 40 distinct tautomeric forms through both prototropic tautomerism and ring chain […]
Figshare repository of the InChI Isotopologue and Isotopomer Development Team lead by Hunter Moseley. Provides some definitions that could be of value to educators who wish to expound upon the nuances of isotopologues and isotopomers.
Identifying International Chemical Identifier (InChI) Enhancements—QR Codes and Industry Applications IUPAC Project 2015-019-2-800 Chair: Richard M Hartshorn Objective: The International Chemical Identifier (InChI) is a text string that encodes chemical structure and provides a means to search databases for the structure. The InChI Trust <www.inchi-trust.org> is examining development of a […]
IUPAC and the InChI Trust Agree Upon Conditions for Collaboration From the journal Chemistry International — Newsmagazine for IUPAC https://doi.org/10.1515/ci.2010.32.4.16b
This presentation is a part of Google Tech Talks which was added to the GoogleTalksArchive on August 22, 2006. The original presentation date took place on November 2, 2006. ABSTRACT (Imported From YouTube Source) The central token of information in Chemistry is a chemical substance, an entity that can often […]
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 […]
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 […]
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 […]
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 […]