(Q28478426)

4

0 references

Thomas Hankemeier

5

0 references

Theo Reijmers

2

object named as

Theo Reijmers

0 references

author name string

Julio E Peironcely

1

0 references

Theo Reijmers

2

0 references

Leon Coulier

Creative Commons Attribution 4.0 International

3

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language of work or name

English

0 references

publication date

2011

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published in

PLOS One

0 references

volume

6

0 references

page(s)

e28966

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issue

12

0 references

copyright license

start time

14 December 2011

1 reference

April 2022 Public Data File from Crossref

copyright status

copyrighted

0 references

cites work

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How Large Is the Metabolome? A Critical Analysis of Data Exchange Practices in Chemistry

19 March 2017

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HMDB: a knowledgebase for the human metabolome

19 March 2017

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

19 March 2017

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Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry

19 March 2017

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Expansion of the BioCyc collection of pathway/genome databases to 160 genomes

19 March 2017

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ZINC--a free database of commercially available compounds for virtual screening

19 March 2017

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19 March 2017

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Trust, but verify: on the importance of chemical structure curation in cheminformatics and QSAR modeling research

19 March 2017

1 reference

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Mass-spectrometry-based metabolomics: limitations and recommendations for future progress with particular focus on nutrition research

19 March 2017

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Extended-connectivity fingerprints

23 March 2017

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7 April 2017

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Automated workflows for accurate mass-based putative metabolite identification in LC/MS-derived metabolomic datasets

29 September 2017

1 reference

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Dealing with the unknown: metabolomics and metabolite atlases

29 September 2017

1 reference

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Quantifying biogenic bias in screening libraries

29 September 2017

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Database resources in metabolomics: an overview

29 September 2017

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29 September 2017

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'Metabolite-likeness' as a criterion in the design and selection of pharmaceutical drug libraries

29 September 2017

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What is a support vector machine?

29 September 2017

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Mass spectrometry-based metabolomics

29 September 2017

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Metabolomic database annotations via query of elemental compositions: mass accuracy is insufficient even at less than 1 ppm

29 September 2017

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The next wave in metabolome analysis

29 September 2017

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29 September 2017

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The Problem of Overfitting

29 September 2017

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A structure-based anatomy of the E.coli metabolome

29 September 2017

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Comparison of support vector machine and artificial neural network systems for drug/nondrug classification

29 September 2017

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Reoptimization of MDL keys for use in drug discovery

29 September 2017

1 reference

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Metabolomics and individual metabolic assessment: the next great challenge for nutrition

29 September 2017

1 reference

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The properties of known drugs. 1. Molecular frameworks

29 September 2017

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Analytical strategies for LC-MS-based targeted metabolomics

29 September 2017

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The use of MS classifiers and structure generation to assist in the identification of unknowns in effect-directed analysis

2 June 2018

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Automated strategies to identify compounds on the basis of GC/EI-MS and calculated properties

21 January 2018

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21 January 2018

Support-vector networks

1 reference

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Combination of a naive Bayes classifier with consensus scoring improves enrichment of high-throughput docking results.

21 January 2018

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Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection

21 January 2018

1 reference

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Principal component analysis

21 January 2018

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Unbiased Recursive Partitioning: A Conditional Inference Framework

21 January 2018

1 reference

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A large descriptor set and a probabilistic kernel-based classifier significantly improve druglikeness classification.

21 January 2018

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21 January 2018

1 reference

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Cross-validation as the objective function for variable-selection techniques

21 January 2018

1 reference

https://api.crossref.org/works/10.1371%2FJOURNAL.PONE.0028966

21 January 2018

1 reference

https://api.crossref.org/works/10.1371%2FJOURNAL.PONE.0028966

A discussion of measures of enrichment in virtual screening: comparing the information content of descriptors with increasing levels of sophistication

21 January 2018

1 reference

https://api.crossref.org/works/10.1371%2FJOURNAL.PONE.0028966

Natural product-likeness score and its application for prioritization of compound libraries.

21 January 2018

1 reference

https://api.crossref.org/works/10.1371%2FJOURNAL.PONE.0028966

Plant metabolomics: the missing link in functional genomics strategies

21 January 2018

1 reference

https://api.crossref.org/works/10.1371%2FJOURNAL.PONE.0028966

Quantitative metabolomics using NMR

21 January 2018

1 reference

https://api.crossref.org/works/10.1371%2FJOURNAL.PONE.0028966

Procedures for large-scale metabolic profiling of serum and plasma using gas chromatography and liquid chromatography coupled to mass spectrometry

21 January 2018

1 reference

https://api.crossref.org/works/10.1371%2FJOURNAL.PONE.0028966

Comparing the chemical spaces of metabolites and available chemicals: models of metabolite-likeness

21 January 2018

1 reference

https://api.crossref.org/works/10.1371%2FJOURNAL.PONE.0028966

Analytical technologies for metabonomics and metabolomics, and multi-omic information recovery

21 January 2018

1 reference

https://api.crossref.org/works/10.1371%2FJOURNAL.PONE.0028966

Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22194963

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22194963

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Random Forests

1 reference

Astrophysics Data System

15 December 2022

https://ui.adsabs.harvard.edu/abs/2001MachL..45....5B/citations

Identifiers

DOI

10.1371/JOURNAL.PONE.0028966

1 reference

3950199

ADS bibcode

2011PLoSO...628966P

0 references

3950199

1 reference

1 reference

1 reference