Predicting Michael-acceptor reactivity and toxicity through quantum chemical transition-state calculations. (Q51580871)

7 April 2018

title

Predicting Michael-acceptor reactivity and toxicity through quantum chemical transition-state calculations. (English)

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7 April 2018

author

Gerrit Schüürmann

series ordinal

3

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7 April 2018

author name string

Denis Mulliner

series ordinal

1

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7 April 2018

Dominik Wondrousch

series ordinal

2

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7 April 2018

publication date

3 November 2011

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7 April 2018

Organic and Biomolecular Chemistry

published in

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7 April 2018

volume

9

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7 April 2018

issue

24

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7 April 2018

page(s)

8400-8412

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7 April 2018

Recognition and activation by ureas and thioureas: stereoselective reactions using ureas and thioureas as hydrogen-bonding donors

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Examination of Michael addition reactivity towards glutathione by transition-state calculations

21 January 2018

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Structure-toxicity relationships for the effects to Tetrahymena pyriformis of aliphatic, carbonyl-containing, alpha,beta-unsaturated chemicals

21 January 2018

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External validation and prediction employing the predictive squared correlation coefficient test set activity mean vs training set activity mean.

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Local Electrophilicity Predicts the Toxicity-Relevant Reactivity of Michael Acceptors

21 January 2018

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Prediction of Michael-Type Acceptor Reactivity toward Glutathione

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21 January 2018

Identifiers

DOI

10.1039/C1OB06065A

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7 April 2018

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7 April 2018