(Q48114689)

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Reverse engineering chemical structures from molecular descriptors: how many solutions?

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Europe PubMed Central

PubMed publication ID

8 February 2018

http://europepmc.org/abstract/MED/16267694

Reverse engineering chemical structures from molecular descriptors: how many solutions? (English)

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Europe PubMed Central

PubMed publication ID

8 February 2018

http://europepmc.org/abstract/MED/16267694

Jean-Loup Faulon

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Jean-Loup Faulon

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W Michael Brown

2

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Europe PubMed Central

PubMed publication ID

8 February 2018

http://europepmc.org/abstract/MED/16267694

Shawn Martin

3

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Europe PubMed Central

PubMed publication ID

8 February 2018

http://europepmc.org/abstract/MED/16267694

publication date

1 September 2005

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Europe PubMed Central

PubMed publication ID

8 February 2018

http://europepmc.org/abstract/MED/16267694

Journal of Computer - Aided Molecular Design

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Europe PubMed Central

PubMed publication ID

8 February 2018

http://europepmc.org/abstract/MED/16267694

19

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Europe PubMed Central

PubMed publication ID

8 February 2018

http://europepmc.org/abstract/MED/16267694

9-10

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Europe PubMed Central

PubMed publication ID

8 February 2018

http://europepmc.org/abstract/MED/16267694

637-650

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Europe PubMed Central

PubMed publication ID

8 February 2018

http://europepmc.org/abstract/MED/16267694

The signature molecular descriptor. 1. Using extended valence sequences in QSAR and QSPR studies

1 reference

https://pubmed.ncbi.nlm.nih.gov/16267694

12 December 2020

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Evaluation of quantitative structure-activity relationship methods for large-scale prediction of chemicals binding to the estrogen receptor.

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https://pubmed.ncbi.nlm.nih.gov/16267694

12 December 2020

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The Problem of Overfitting

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https://pubmed.ncbi.nlm.nih.gov/16267694

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Similarity searching of chemical databases using atom environment descriptors (MOLPRINT 2D): evaluation of performance

1 reference

https://pubmed.ncbi.nlm.nih.gov/16267694

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Variability of molecular descriptors in compound databases revealed by Shannon entropy calculations

1 reference

https://pubmed.ncbi.nlm.nih.gov/16267694

12 December 2020

based on heuristic

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PASS biological activity spectrum predictions in the enhanced open NCI database browser

1 reference

https://pubmed.ncbi.nlm.nih.gov/16267694

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The signature molecular descriptor. 3. Inverse-quantitative structure-activity relationship of ICAM-1 inhibitory peptides

1 reference

https://pubmed.ncbi.nlm.nih.gov/16267694

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The signature molecular descriptor. 2. Enumerating molecules from their extended valence sequences.

1 reference

https://pubmed.ncbi.nlm.nih.gov/16267694

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The signature molecular descriptor. 4. Canonizing molecules using extended valence sequences.

1 reference

https://pubmed.ncbi.nlm.nih.gov/16267694

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Structural Determination of Paraffin Boiling Points

1 reference

https://pubmed.ncbi.nlm.nih.gov/16267694

12 December 2020

based on heuristic

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Drug discovery using support vector machines. The case studies of drug-likeness, agrochemical-likeness, and enzyme inhibition predictions

1 reference

https://pubmed.ncbi.nlm.nih.gov/16267694

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Molecular similarity searching using atom environments, information-based feature selection, and a naïve Bayesian classifier

1 reference

https://pubmed.ncbi.nlm.nih.gov/16267694

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Fragmental approach in QSPR

1 reference

https://pubmed.ncbi.nlm.nih.gov/16267694

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identifiers

10.1007/S10822-005-9007-1

1 reference

Europe PubMed Central

PubMed publication ID

8 February 2018

http://europepmc.org/abstract/MED/16267694

DBLP publication ID

journals/jcamd/FaulonBM05

1 reference

DBLP Dataset 2021-01-02

28 January 2021

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

8 February 2018

http://europepmc.org/abstract/MED/16267694

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