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
| Main Author: | Enoch, Steve |
|---|---|
| Other Authors: | Ebbrell, David, Madden, Judith, Schultz, Terry, Cronin, Mark |
| Format: | Dataset |
| Terbitan: |
Mendeley
, 2020
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| Subjects: | |
| Online Access: |
https:/data.mendeley.com/datasets/rvgbfj5hfz |
Daftar Isi:
- 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.