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QSAR 水生物毒性数据集

QSAR 水生物毒性数据集

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Physical Regression

Davide Ballabio (davide.ballabio '@' unimib.it), Matteo Cassotti, Viviana Consonni, Roberto Todeschini, Milano C......

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    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

    Davide Ballabio (davide.ballabio '@' unimib.it), Matteo Cassotti, Viviana Consonni, Roberto Todeschini, Milano Chemometrics and QSAR Research Group (http://www.michem.unimib.it/), Universit?? degli Studi Milano - Bicocca, Milano (Italy)


    Data Set Information:

    This dataset was used to develop quantitative regression QSAR models to predict acute aquatic toxicity towards the fish Pimephales promelas (fathead minnow) on a set of 908 chemicals. to predict acute aquatic toxicity towards Daphnia Magna. LC50 data, which is the concentration that causes death in 50% of test D. magna over a test duration of 48 hours, was used as model response. The model comprised 8 molecular descriptors: TPSA(Tot) (Molecular properties), SAacc (Molecular properties), H-050 (Atom-centred fragments), MLOGP (Molecular properties), RDCHI (Connectivity indices), GATS1p (2D autocorrelations), nN (Constitutional indices), C-040 (Atom-centred fragments). Details can be found in the quoted reference: M. Cassotti, D. Ballabio, V. Consonni, A. Mauri, I. V. Tetko, R. Todeschini (2014). Prediction of acute aquatic toxicity towards daphnia magna using GA-kNN method, Alternatives to Laboratory Animals (ATLA), 42,31:41; doi: 10.1177/026119291404200106


    Attribute Information:

    8 molecular descriptors and 1 quantitative experimental response:
    1) TPSA(Tot)
    2) SAacc
    3) H-050
    4) MLOGP
    5) RDCHI
    6) GATS1p
    7) nN
    8) C-040
    9) quantitative response, LC50 [-LOG(mol/L)]


    Relevant Papers:

    M. Cassotti, D. Ballabio, V. Consonni, A. Mauri, I. V. Tetko, R. Todeschini (2014). Prediction of acute aquatic toxicity towards daphnia magna using GA-kNN method, Alternatives to Laboratory Animals (ATLA), 42,31:41; doi: 10.1177/026119291404200106



    Citation Request:

    Please, cite the following paper if you publish results based on the QSAR aquatic toxicity dataset: M. Cassotti, D. Ballabio, V. Consonni, A. Mauri, I. V. Tetko, R. Todeschini (2014). Prediction of acute aquatic toxicity towards daphnia magna using GA-kNN method, Alternatives to Laboratory Animals (ATLA), 42,31:41; doi: 10.1177/026119291404200106

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