Data for: Development of a fragment-based in silico profiler for SN2 thiol reactivity and its application in predicting toxicity of chemicals towards Tetrahymena pyriformis

Name: Data for: Development of a fragment-based in silico profiler for SN2 thiol reactivity and its application in predicting toxicity of chemicals towards Tetrahymena pyriformis
Creator: Steve Enoch
Published: 2020-02-18T21:33:07.062Z
Keywords: Computational Toxicology

Enoch, Steve; Ebbrell, David; Madden, Judith; Schultz, Terry; Cronin, Mark

doi:10.17632/rvgbfj5hfz.1

Data for: Development of a fragment-based in silico profiler for SN2 thiol reactivity and its application in predicting toxicity of chemicals towards Tetrahymena pyriformis

Published: 18 February 2020| Version 1 | DOI: 10.17632/rvgbfj5hfz.1

Contributors:

Steve Enoch, David Ebbrell, Judith Madden, Terry Schultz, Mark Cronin

Description

This dataset include glutathione reactivity (RC50) and toxicity values to Tetrahymena pyriformis (IGC50) for 29 SN2 compounds activated by a carbonyl electron-withdrawing group. Calculated activation energy values (Eact) and predictions for both glutathione reactivity and toxicity to Tetrahymena pyriformis using these values are also included.

Data for: Development of a fragment-based in silico profiler for SN2 thiol reactivity and its application in predicting toxicity of chemicals towards Tetrahymena pyriformis

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