ld50_catmos

## Dataset Details

### Dataset Description

Acute toxicity LD50 measures
the most conservative dose that can lead to lethal adverse effects.
The higher the dose, the more lethal of a drug.
We aggregated the data from multiple SMILES by computing the mean.

- **Curated by:**
- **License:** CC BY 4.0

### Dataset Sources

- [corresponding publication](https://ehp.niehs.nih.gov/doi/full/10.1289/EHP8495#supplementary-materials)

## Citation

**BibTeX:**

```bibtex
@article{Mansouri_2021, title={CATMoS: Collaborative Acute Toxicity Modeling Suite},
volume={129},
ISSN={1552-9924},
url={http://dx.doi.org/10.1289/EHP8495},
DOI={10.1289/ehp8495},
number={4},
journal={Environmental Health Perspectives},
publisher={Environmental Health Perspectives},
author={Mansouri, Kamel and Karmaus, Agnes L. and Fitzpatrick, Jeremy
and Patlewicz, Grace and Pradeep, Prachi and Alberga, Domenico and
Alepee, Nathalie and Allen, Timothy E.H. and Allen, Dave and Alves, Vinicius M.
and Andrade, Carolina H. and Auernhammer, Tyler R. and Ballabio, Davide and
Bell, Shannon and Benfenati, Emilio and Bhattacharya, Sudin and
Bastos, Joyce V. and Boyd, Stephen and Brown, J.B. and Capuzzi, Stephen J. and
Chushak, Yaroslav and Ciallella, Heather and Clark, Alex M. and
Consonni, Viviana and Daga, Pankaj R. and Ekins, Sean and Farag, Sherif and
Fedorov, Maxim and Fourches, Denis and Gadaleta, Domenico and Gao, Feng and
Gearhart, Jeffery M. and Goh, Garett and Goodman, Jonathan M. and
Grisoni, Francesca and Grulke, Christopher M. and Hartung, Thomas and
Hirn, Matthew and Karpov, Pavel and Korotcov, Alexandru and
Lavado, Giovanna J. and Lawless, Michael and Li, Xinhao and
Luechtefeld, Thomas and Lunghini, Filippo and Mangiatordi, Giuseppe F. and
Marcou, Gilles and Marsh, Dan and Martin, Todd and Mauri, Andrea and
Muratov, Eugene N. and Myatt, Glenn J. and Nguyen, Dac-Trung and
Nicolotti, Orazio and Note, Reine and Pande, Paritosh and
Parks, Amanda K. and Peryea, Tyler and Polash, Ahsan H. and
Rallo, Robert and Roncaglioni, Alessandra and Rowlands, Craig and
Ruiz, Patricia and Russo, Daniel P. and Sayed, Ahmed and Sayre, Risa and
Sheils, Timothy and Siegel, Charles and Silva, Arthur C. and Simeonov, Anton and
Sosnin, Sergey and Southall, Noel and Strickland, Judy and Tang, Yun and
Teppen, Brian and Tetko, Igor V. and Thomas, Dennis and Tkachenko, Valery and
Todeschini, Roberto and Toma, Cosimo and Tripodi, Ignacio and
Trisciuzzi, Daniela and Tropsha, Alexander and Varnek, Alexandre and
Vukovic, Kristijan and Wang, Zhongyu and Wang, Liguo and
Waters, Katrina M. and Wedlake, Andrew J. and Wijeyesakere, Sanjeeva J. and
Wilson, Dan and Xiao, Zijun and Yang, Hongbin and Zahoranszky-Kohalmi, Gergely and
Zakharov, Alexey V. and Zhang, Fagen F. and Zhang, Zhen and Zhao, Tongan and
Zhu, Hao and Zorn, Kimberley M. and Casey, Warren and Kleinstreuer, Nicole C.},
year={2021}, month=apr }
```

## 数据集详情

### 数据集描述

急性毒性半数致死剂量（LD50）指可引发致命不良效应的保守阈值剂量。药物剂量越高，其致死性越强。本数据集通过计算均值的方式，整合了多条简化分子线性输入规范（SMILES）格式的分子数据。

- **数据整理者：**
- **许可协议：** CC BY 4.0

### 数据集来源

- [相关文献](https://ehp.niehs.nih.gov/doi/full/10.1289/EHP8495#supplementary-materials)

## 引用说明

### BibTeX格式引用：

bibtex
@article{Mansouri_2021, title={CATMoS: 协作式急性毒性建模套件（Collaborative Acute Toxicity Modeling Suite）},
volume={129},
ISSN={1552-9924},
url={http://dx.doi.org/10.1289/EHP8495},
DOI={10.1289/ehp8495},
number={4},
journal={《环境健康展望》},
publisher={《环境健康展望》},
author={Mansouri, Kamel and Karmaus, Agnes L. and Fitzpatrick, Jeremy
and Patlewicz, Grace and Pradeep, Prachi and Alberga, Domenico and
Alepee, Nathalie and Allen, Timothy E.H. and Allen, Dave and Alves, Vinicius M.
and Andrade, Carolina H. and Auernhammer, Tyler R. and Ballabio, Davide and
Bell, Shannon and Benfenati, Emilio and Bhattacharya, Sudin and
Bastos, Joyce V. and Boyd, Stephen and Brown, J.B. and Capuzzi, Stephen J. and
Chushak, Yaroslav and Ciallella, Heather and Clark, Alex M. and
Consonni, Viviana and Daga, Pankaj R. and Ekins, Sean and Farag, Sherif and
Fedorov, Maxim and Fourches, Denis and Gadaleta, Domenico and Gao, Feng and
Gearhart, Jeffery M. and Goh, Garett and Goodman, Jonathan M. and
Grisoni, Francesca and Grulke, Christopher M. and Hartung, Thomas and
Hirn, Matthew and Karpov, Pavel and Korotcov, Alexandru and
Lavado, Giovanna J. and Lawless, Michael and Li, Xinhao and
Luechtefeld, Thomas and Lunghini, Filippo and Mangiatordi, Giuseppe F. and
Marcou, Gilles and Marsh, Dan and Martin, Todd and Mauri, Andrea and
Muratov, Eugene N. and Myatt, Glenn J. and Nguyen, Dac-Trung and
Nicolotti, Orazio and Note, Reine and Pande, Paritosh and
Parks, Amanda K. and Peryea, Tyler and Polash, Ahsan H. and
Rallo, Robert and Roncaglioni, Alessandra and Rowlands, Craig and
Ruiz, Patricia and Russo, Daniel P. and Sayed, Ahmed and Sayre, Risa and
Sheils, Timothy and Siegel, Charles and Silva, Arthur C. and Simeonov, Anton and
Sosnin, Sergey and Southall, Noel and Strickland, Judy and Tang, Yun and
Teppen, Brian and Tetko, Igor V. and Thomas, Dennis and Tkachenko, Valery and
Todeschini, Roberto and Toma, Cosimo and Tripodi, Ignacio and
Trisciuzzi, Daniela and Tropsha, Alexander and Varnek, Alexandre and
Vukovic, Kristijan and Wang, Zhongyu and Wang, Liguo and
Waters, Katrina M. and Wedlake, Andrew J. and Wijeyesakere, Sanjeeva J. and
Wilson, Dan and Xiao, Zijun and Yang, Hongbin and Zahoranszky-Kohalmi, Gergely and
Zakharov, Alexey V. and Zhang, Fagen F. and Zhang, Zhen and Zhao, Tongan and
Zhu, Hao and Zorn, Kimberley M. and Casey, Warren and Kleinstreuer, Nicole C.},
year={2021}, month=apr }