(Q29052362)

14 November 2017

Critical Assessment of Small Molecule Identification 2016: automated methods (English)

1 reference

metabolite identification

14 November 2017

1 reference

0 references

author

Emma L. Schymanski

1

1 reference

14 November 2017

Tobias Kind

5

0 references

Oliver Fiehn

15

object named as

Oliver Fiehn

1 reference

14 November 2017

Kai Dührkop

6

0 references

Sebastian Böcker

10

object named as

Sebastian Böcker

1 reference

14 November 2017

17

Steffen Neumann

1 reference

14 November 2017

2

Christoph Ruttkies

1 reference

14 November 2017

8

Arpana Vaniya

1 reference

14 November 2017

13

Hiroshi Tsugawa

1 reference

14 November 2017

11

Juho Rousu

1 reference

14 November 2017

4

Céline Brouard

1 reference

14 November 2017

12

Huibin Shen

1 reference

14 November 2017

3

Martin Krauss

1 reference

14 November 2017

9

Dries Verdegem

1 reference

16

0 references

author name string

Felicity Allen

7

1 reference

PMC publication ID

5368104

14 November 2017

Tanvir Sajed

14

1 reference

14 November 2017

27 March 2017

1 reference

Journal of Cheminformatics

14 November 2017

1 reference

14 November 2017

9

1 reference

14 November 2017

1

1 reference

14 November 2017

22

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Creative Commons Attribution 4.0 International

14 November 2017

start time

27 March 2017

1 reference

April 2022 Public Data File from Crossref

copyright status

copyrighted

0 references

cites work

The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5368104

Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5368104

Fragmentation trees reloaded

3 June 2018

1 reference

https://api.crossref.org/works/10.1186/S13321-017-0207-1

SPLASH, a hashed identifier for mass spectra

21 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5368104

Identifying known unknowns using the US EPA's CompTox Chemistry Dashboard

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5368104

Sharing and community curation of mass spectrometry data with Global Natural Products Social Molecular Networking

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5368104

Hydrogen Rearrangement Rules: Computational MS/MS Fragmentation and Structure Elucidation Using MS-FINDER Software

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5368104

Predicting the Presence of Uncommon Elements in Unknown Biomolecules from Isotope Patterns.

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5368104

Fast metabolite identification with Input Output Kernel Regression

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5368104

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5368104

MetFrag relaunched: incorporating strategies beyond in silico fragmentation

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5368104

Searching molecular structure databases with tandem mass spectra using CSI:FingerID.

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5368104

MINEs: open access databases of computationally predicted enzyme promiscuity products for untargeted metabolomics

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5368104

The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5368104

CASMI: And the Winner is . .

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5368104

Metabolite identification through multiple kernel learning on fragmentation trees

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5368104

MetFusion: integration of compound identification strategies

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5368104

Automatic recalibration and processing of tandem mass spectra using formula annotation

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5368104

HMDB 3.0--The Human Metabolome Database in 2013

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5368104

RIKEN tandem mass spectral database (ReSpect) for phytochemicals: A plant-specific MS/MS-based data resource and database

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5368104

Open Babel: An open chemical toolbox

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5368104

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

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5368104

DrugBank: a knowledgebase for drugs, drug actions and drug targets

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5368104

ChEBI: a database and ontology for chemical entities of biological interest

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5368104

METLIN: a metabolite mass spectral database

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5368104

Competitive fragmentation modeling of ESI-MS/MS spectra for putative metabolite identification

3 June 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-017-0207-1

Substructure-based annotation of high-resolution multistage MS(n) spectral trees

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-017-0207-1

Consensus Structure Elucidation Combining GC/EI-MS, Structure Generation, and Calculated Properties

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-017-0207-1

CASMI 2014: Challenges, Solutions and Results

21 January 2018

1 reference

COCI

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-017-0207-1

Improved metabolite identification with MIDAS and MAGMa through MS/MS spectral dataset-driven parameter optimization

25 March 2023

1 reference

COCI

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-017-0207-1

Winners of CASMI2013: Automated Tools and Challenge Data

25 March 2023

1 reference

5 May 2024

https://opencitations.net/index/api/v1/references/10.1186/S13321-017-0207-1

Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling

1 reference

5 May 2024

https://opencitations.net/index/api/v1/references/10.1186/S13321-017-0207-1

On the simultaneous association analysis of large genomic regions: a massive multi-locus association test

1 reference

5 May 2024

https://opencitations.net/index/api/v1/references/10.1186/S13321-017-0207-1

Identifiers

DOI

10.1186/S13321-017-0207-1

1 reference

journals/jcheminf/SchymanskiRKBKD17

14 November 2017

1 reference

DBLP Dataset 2021-01-02

Dimensions Publication ID

28 January 2021

1 reference

https://scigraph.springernature.com/pub.10.1186/s13321-017-0207-1

9 September 2019

1 reference

PMC publication ID

5368104

14 November 2017

PubMed publication ID

29086042

1 reference

PMC publication ID

5368104