Showing 1 - 4 results of 4 for search '"pKa prediction"', query time: 1.19s Refine Results
  1. 1
    Prediction of pKa values using the PM6 semiempirical method

    Prediction of pKa values using the PM6 semiempirical method by Jimmy C. Kromann, Frej Larsen, Hadeel Moustafa, Jan H. Jensen

    Published 2016-08-01
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  2. 2
    Enhancing Carbon Acid pK<sub>a</sub> Prediction by Augmentation of Sparse Experimental Datasets with Accurate AIBL (QM) Derived Values

    Enhancing Carbon Acid pK<sub>a</sub> Prediction by Augmentation of Sparse Experimental Datasets with Accurate AIBL (QM) Derived Values by Jeffrey Plante, Beth A. Caine, Paul L. A. Popelier

    Published 2021-02-01
    Subjects: “…pKa prediction…”
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  3. 3
    MF-SuP-pKa: Multi-fidelity modeling with subgraph pooling mechanism for pKa prediction

    MF-SuP-pKa: Multi-fidelity modeling with subgraph pooling mechanism for pKa prediction by Jialu Wu, Yue Wan, Zhenxing Wu, Shengyu Zhang, Dongsheng Cao, Chang-Yu Hsieh, Tingjun Hou

    Published 2023-06-01
    Subjects: “…pKa prediction…”
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  4. 4
    Open-source QSAR models for pKa prediction using multiple machine learning approaches

    Open-source QSAR models for pKa prediction using multiple machine learning approaches by Kamel Mansouri, Neal F. Cariello, Alexandru Korotcov, Valery Tkachenko, Chris M. Grulke, Catherine S. Sprankle, David Allen, Warren M. Casey, Nicole C. Kleinstreuer, Antony J. Williams

    Published 2019-09-01
    Subjects: “…pKa prediction…”
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