InChI, the IUPAC International Chemical Identifier

Heller, Stephen R.; Mcnaught, Alan D.; Pletnev, I. V.; Stein, Stephen E.; Tchekhovskoi, Dmitrii V.

doi:10.1186/s13321-015-0068-4

Cited by 706 publications

(584 citation statements)

References 21 publications

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“…The overlap between these resources and the CSD is identified by taking advantage of the International Chemical Identifier Standard (InChI) which provides a unique and canonical representation of the chemical substance studied (Heller et al, 2015). Links from ChemSpider and PubChem have been established for over 52 000 compounds that could be reliably identified using InChIs as being in common between these resources and the CSD.…”

Section: Identifying and Linking Digital Objectsmentioning

confidence: 99%

The Cambridge Structural Database

Groom

Bruno

Lightfoot

et al. 2016

Acta Crystallogr B Struct Sci Cryst Eng Mater

8,299

214

5,026

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The Cambridge Structural Database (CSD) contains a complete record of all published organic and metal-organic small-molecule crystal structures. The database has been in operation for over 50 years and continues to be the primary means of sharing structural chemistry data and knowledge across disciplines. As well as structures that are made public to support scientific articles, it includes many structures published directly as CSD Communications. All structures are processed both computationally and by expert structural chemistry editors prior to entering the database. A key component of this processing is the reliable association of the chemical identity of the structure studied with the experimental data. This important step helps ensure that data is widely discoverable and readily reusable. Content is further enriched through selective inclusion of additional experimental data. Entries are available to anyone through free CSD community web services. Linking services developed and maintained by the CCDC, combined with the use of standard identifiers, facilitate discovery from other resources. Data can also be accessed through CCDC and third party software applications and through an application programming interface.

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Section: Identifying and Linking Digital Objectsmentioning

confidence: 99%

The Cambridge Structural Database

Groom

Bruno

Lightfoot

et al. 2016

Acta Crystallogr B Struct Sci Cryst Eng Mater

8,299

214

5,026

View full text Add to dashboard Cite

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“…The GPCR GLASS database is similarly available as a flat text file, using UniProt [61] IDs and InChI [62] keys as protein and compound identifiers, respectively. Using the UniProt IDs for targets, we reduced the GLASS database to human-specific proteins.…”

Section: Compound-protein Interaction Datamentioning

confidence: 99%

Active Learning for Computational Chemogenomics

et al. 2017

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Aim: Computational chemogenomics models the compound–protein interaction space, typically for drug discovery, where existing methods predominantly either incorporate increasing numbers of bioactivity samples or focus on specific subfamilies of proteins and ligands. As an alternative to modeling entire large datasets at once, active learning adaptively incorporates a minimum of informative examples for modeling, yielding compact but high quality models. Results/methodology: We assessed active learning for protein/target family-wide chemogenomic modeling by replicate experiment. Results demonstrate that small yet highly predictive models can be extracted from only 10–25% of large bioactivity datasets, irrespective of molecule descriptors used. Conclusion: Chemogenomic active learning identifies small subsets of ligand–target interactions in a large screening database that lead to knowledge discovery and highly predictive models.

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“…This metadata includes a chemical representation of the substance studied, which is vital for enabling the collection of data to be mined for new knowledge. Encoding these chemical representations using the IUPAC International Chemical Identifier or InChI (Heller et al 2015) enables links between chemical compound records in other resources and crystal structures in the CSD (Day 2014).…”

Section: Scopementioning

confidence: 99%

Crystallography and Databases

Bruno

Gražulis

Helliwell

et al. 2017

Data Science Journal

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Crystallographic databases have existed as electronic resources for over 50 years, and have provided comprehensive archives of crystal structures of inorganic, organic, metal-organic and biological macromolecular compounds of immense value to a wide range of structural sciences. They thus serve a variety of scientific disciplines, but are all driven by considerations of accuracy, precise characterization, and potential for search, analysis and reuse. They also serve a variety of end-users in academia and industry, and have evolved through different funding and licensing models. The diversity of their operational mechanisms combined with their undisputed value as scientific research tools gives rise to a rich ecosystem. A session at SciDataCon2016 gave an overview of the largest extant crystallographic databases and their current activities and plans for the future. This review summarizes these presentations and considers them alongside other players in the field, demonstrating their variety, versatility and focus on quality and usefulness.

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InChI, the IUPAC International Chemical Identifier

Abstract: This paper documents the design, layout and algorithms of the IUPAC International Chemical Identifier, InChI.

Cited by 706 publications

References 21 publications

The Cambridge Structural Database

The Cambridge Structural Database

Active Learning for Computational Chemogenomics

Crystallography and Databases

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