(Q33718167)

28 July 2017

Unique identifiers for small molecules enable rigorous labeling of their atoms (English)

1 reference

28 July 2017

3

John L Markley

1 reference

28 July 2017

Hesam Dashti

1

1 reference

28 July 2017

William M Westler

series ordinal

2

1 reference

28 July 2017

Hamid R Eghbalnia

series ordinal

4

1 reference

28 July 2017

23 May 2017

1 reference

28 July 2017

1 reference

28 July 2017

4

1 reference

28 July 2017

170073

1 reference

Creative Commons Attribution 4.0 International

28 July 2017

start time

23 May 2017

1 reference

April 2022 Public Data File from Crossref

copyright status

copyrighted

0 references

exact match

https://scigraph.springernature.com/pub.10.1038/sdata.2017.73

0 references

cites work

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21 June 2018

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21 June 2018

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21 June 2018

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21 June 2018

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Get Your Atoms in Order--An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm

21 June 2018

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21 June 2018

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InChI, the IUPAC International Chemical Identifier

21 June 2018

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1H HR-MAS NMR Based Metabolic Profiling of Cells in Response to Treatment with a Hexacationic Ruthenium Metallaprism as Potential Anticancer Drug

21 June 2018

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Structure- and ligand-based virtual screening identifies new scaffolds for inhibitors of the oncoprotein MDM2.

21 June 2018

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21 June 2018

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Structure-based virtual screening for drug discovery: principles, applications and recent advances.

21 June 2018

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Fragment-based lead discovery and design

21 June 2018

1 reference

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Consistency of systematic chemical identifiers within and between small-molecule databases

21 June 2018

1 reference

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Reporter ligand NMR screening method for 2-oxoglutarate oxygenase inhibitors

21 June 2018

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The ChEBI reference database and ontology for biologically relevant chemistry: enhancements for 2013

21 June 2018

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HMDB 3.0--The Human Metabolome Database in 2013

21 June 2018

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MetaboLights--an open-access general-purpose repository for metabolomics studies and associated meta-data

21 June 2018

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Screening reactive metabolites bioactivated by multiple enzyme pathways using a multiplexed microfluidic system

21 June 2018

1 reference

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Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI

21 June 2018

1 reference

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Fragment based drug design: from experimental to computational approaches.

21 June 2018

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Crystallography Open Database – an open-access collection of crystal structures

21 June 2018

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Discovery of small molecule cancer drugs: successes, challenges and opportunities

21 June 2018

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Virtual ligand screening against comparative protein structure models

21 June 2018

1 reference

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Open Babel: An open chemical toolbox

21 June 2018

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5441290

CurlySMILES: a chemical language to customize and annotate encodings of molecular and nanodevice structures

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5441290

Principles of early drug discovery

21 June 2018

1 reference

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MassBank: a public repository for sharing mass spectral data for life sciences

21 June 2018

1 reference

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Review: Microfluidic applications in metabolomics and metabolic profiling

21 June 2018

1 reference

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HMDB: a knowledgebase for the human metabolome

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5441290

Metabolic profiling as a tool for understanding mechanisms of toxicity

21 June 2018

1 reference

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Metabolic profiling, metabolomic and metabonomic procedures for NMR spectroscopy of urine, plasma, serum and tissue extracts

21 June 2018

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21 June 2018

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An integrated approach to fragment-based lead generation: philosophy, strategy and case studies from AstraZeneca's drug discovery programmes.

21 June 2018

1 reference

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HMDB: the Human Metabolome Database

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5441290

The worldwide Protein Data Bank (wwPDB): ensuring a single, uniform archive of PDB data

21 June 2018

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Communication and re-use of chemical information in bioscience

21 June 2018

1 reference

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Fragment-based lead discovery

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5441290

KEGG: kyoto encyclopedia of genes and genomes

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5441290

Digital chemistry in the Journal of Medicinal Chemistry.

21 June 2018

1 reference

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The MetaCyc database of metabolic pathways and enzymes and the BioCyc collection of Pathway/Genome Databases.

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5441290

New benchmark for chemical nomenclature software.

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5441290

LC-MS/MS profiling-based secondary metabolite screening of Myxococcus xanthus.

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5441290

Fungal metabolite screening: database of 474 mycotoxins and fungal metabolites for dereplication by standardised liquid chromatography-UV-mass spectrometry methodology.

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5441290

Fragment screening: an introduction

30 October 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/28534867

12 December 2020

inferred from PubMed ID database lookup

Development and application of ligand-based NMR screening assays for γ-butyrobetaine hydroxylase

1 reference

https://api.crossref.org/works/10.1038%2FSDATA.2017.73

7 January 2021

Automated screening for metabolites in complex mixtures using 2D COSY NMR spectroscopy

1 reference

https://api.crossref.org/works/10.1038%2FSDATA.2017.73

7 January 2021

SMILES. 2. Algorithm for generation of unique SMILES notation

1 reference

https://api.crossref.org/works/10.1038%2FSDATA.2017.73

7 January 2021

SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

1 reference

https://api.crossref.org/works/10.1038%2FSDATA.2017.73

7 January 2021

Identifiers

DOI

10.1038/SDATA.2017.73

1 reference

Dimensions Publication ID

28 July 2017

0 references

1 reference

28 July 2017

1 reference