(Q27134659)

English

On the Use of 1H and 13C 1D NMR Spectra as QSPR Descriptors

scientific article (publication date: March 2006)

On the Use of1H and13C 1D NMR Spectra as QSPR Descriptors

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scholarly article

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title

On the Use of 1H and 13C 1D NMR Spectra as QSPR Descriptors (English)

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main subject

quantitative structure-activity relationship

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spectroscopy

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Quantitative Structure–Property Relationship

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4

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Egon Willighagen

series ordinal

1

affiliation

Radboud University Nijmegen

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Ron Wehrens

series ordinal

3

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author name string

H. M. G. W. Denissen

series ordinal

2

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language of work or name

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March 2006

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number of pages

8

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published in

Journal of Chemical Information and Modeling

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Papers from the Seventh International Conference on Chemical Structures, Noordwijkerhout, The Netherlands, June 2005

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volume

46

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page(s)

487-494

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issue

2

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cites work

The characterization of chemical structures using molecular properties. A survey

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COCI

reference URL

https://opencitations.net/index/coci/api/v1/references/10.1021/CI050282S

retrieved

20 December 2021

Spectroscopic QSAR methods and self-organizing molecular field analysis for relating molecular structure and estrogenic activity.

1 reference

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COCI

reference URL

https://opencitations.net/index/coci/api/v1/references/10.1021/CI050282S

retrieved

20 December 2021

Combining NMR spectral and structural data to form models of polychlorinated dibenzodioxins, dibenzofurans, and biphenyls binding to the AhR.

1 reference

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COCI

reference URL

https://opencitations.net/index/coci/api/v1/references/10.1021/CI050282S

retrieved

20 December 2021

Whole-molecule calculation of log p based on molar volume, hydrogen bonds, and simulated 13C NMR spectra

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COCI

reference URL

https://opencitations.net/index/coci/api/v1/references/10.1021/CI050282S

retrieved

20 December 2021

Comparative structural connectivity spectra analysis (CoSCoSA) models of steroid binding to the corticosteroid binding globulin

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COCI

reference URL

https://opencitations.net/index/coci/api/v1/references/10.1021/CI050282S

retrieved

20 December 2021

Comparative spectra analysis (CoSA): spectra as three-dimensional molecular descriptors for the prediction of biological activities

1 reference

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COCI

reference URL

https://opencitations.net/index/coci/api/v1/references/10.1021/CI050282S

retrieved

20 December 2021

Handbook of Molecular Descriptors

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reference URL

https://opencitations.net/index/coci/api/v1/references/10.1021/CI050282S

20 December 2021

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1021/CI050282S

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20 December 2021

Developing 13C NMR quantitative spectrometric data-activity relationship (QSDAR) models of steroid binding to the corticosteroid binding globulin

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reference URL

https://opencitations.net/index/coci/api/v1/references/10.1021/CI050282S

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20 December 2021

Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins.

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20 December 2021

The Elements of Statistical Learning

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https://opencitations.net/index/coci/api/v1/references/10.1021/CI050282S

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11 December 2022

Use of 13C NMR spectrometric data to produce a predictive model of estrogen receptor binding activity

1 reference

5 May 2024

https://opencitations.net/index/api/v1/references/10.1021/CI050282S

Models of polychlorinated dibenzodioxins, dibenzofurans, and biphenyls binding affinity to the aryl hydrocarbon receptor developed using (13)c NMR data

1 reference

5 May 2024

https://opencitations.net/index/api/v1/references/10.1021/CI050282S

Novel estimation of lipophilicity using 13C NMR chemical shifts as molecular descriptor

1 reference

5 May 2024

https://opencitations.net/index/api/v1/references/10.1021/CI050282S

Nuclear magnetic resonance (NMR) and quantitative structure-activity relationship (QSAR) studies on the transacylation reactivity of model 1beta-O-acyl glucuronides. II: QSAR modelling of the reaction using both computational and experimental NMR pa

1 reference

5 May 2024

https://opencitations.net/index/api/v1/references/10.1021/CI050282S

Prediction of aqueous solubility of organic compounds based on a 3D structure representation

1 reference

5 May 2024

https://opencitations.net/index/api/v1/references/10.1021/CI050282S

Partial least-squares regression: a tutorial

1 reference

5 May 2024

https://opencitations.net/index/api/v1/references/10.1021/CI050282S

Identifiers

DOI

10.1021/CI050282S

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DBLP publication ID

journals/jcisd/WillighagenDWB06

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DBLP Dataset 2021-01-02

retrieved

28 January 2021

PubMed ID

16562976

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(Q27134659)

On the Use of 1H and 13C 1D NMR Spectra as QSPR Descriptors

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