Select Language

AI社区

公开数据集

QSAR 生物浓缩类数据集

QSAR 生物浓缩类数据集

63.6K
412 浏览
0 喜欢
1 次下载
0 条讨论
Life Classification

Francesca Grisoni (francesca.grisoni '@' unimib.it), Viviana Consonni (viviana.consonni '@' unimib.it),......

数据结构 ? 63.6K

    Data Structure ?

    * 以上分析是由系统提取分析形成的结果,具体实际数据为准。

    README.md

    Francesca Grisoni (francesca.grisoni '@' unimib.it), Viviana Consonni (viviana.consonni '@' unimib.it), Marco Vighi, Sara Villa, Roberto Todeschini


    Data Set Information:

    A dataset of manually-curated BCF for 779 chemicals was used to determine the mechanisms of bioconcentration, i.e. to predict whether a chemical: (1) is mainly stored within lipid tissues, (2) has additional storage sites (e.g. proteins), or (3) is metabolized/eliminated. Data were randomly split into a training set of 584 compounds (75%) and a test set of 195 compounds (25%), preserving the proportion between the classes. Two QSAR classification trees were developed using CART (Classification and Regression Trees) machine learning technique coupled with Genetic Algorithms. The file contains the selected Dragon descriptors (9) along with CAS, SMILES, experimental BCF, experimental/predicted KOW and mechanistic class (1, 2, 3). Further details on model development and performance along with descriptor definitions and interpretation are provided in the original manuscript (Grisoni et al., 2016).


    Attribute Information:

    3 Compound identifiers:
    - CAS number
    - Molecular SMILES
    - Train/test splitting

    9 molecular descriptors (independent variables)
    - nHM
    - piPC09
    - PCD
    - X2Av
    - MLOGP
    - ON1V
    - N-072
    - B02[C-N]
    - F04[C-O]

    2 experimental responses:
    - Bioconcentration Factor (BCF) in log units (regression)
    - Bioaccumulation class (three classes)


    Relevant Papers:

    F. Grisoni, V.Consonni, M.Vighi, S.Villa, R.Todeschini (2016). Investigating the mechanisms of bioconcentration through QSAR classification trees, Environment International, 88, 198-205



    Citation Request:

    The dataset is freeware and may be used if proper reference is given to the authors. Please, refer to the following papers:
    F. Grisoni, V.Consonni, M.Vighi, S.Villa, R.Todeschini (2016). Investigating the mechanisms of bioconcentration through QSAR classification trees, Environment International, 88, 198-205.
    F. Grisoni, V. Consonni, S. Villa, M. Vighi, R. Todeschini (2015). QSAR models for bioconcentration: Is the increase in the complexity justified by more accurate predictions?. Chemosphere, 127,  171-179.

    ×

    帕依提提提温馨提示

    该数据集正在整理中,为您准备了其他渠道,请您使用

    注:部分数据正在处理中,未能直接提供下载,还请大家理解和支持。
    暂无相关内容。
    暂无相关内容。
    • 分享你的想法
    去分享你的想法~~

    全部内容

      欢迎交流分享
      开始分享您的观点和意见,和大家一起交流分享.
    所需积分:5 去赚积分?
    • 412浏览
    • 1下载
    • 0点赞
    • 收藏
    • 分享