Data for: Insights into Features of Novel Type 1½ Inhibitors of p38αMitogen-Activated Protein Kinase Using QSAR, E-Pharmacophore Modeling, Quantum Mechanics, Bioisostere Replacement and ADMET Studies.

Published: 28 Jan 2020 | Version 1 | DOI: 10.17632/jt287rs4n8.1
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Description of this data

In this dataset, we provide mechanistic insights into novel type 1 1/2 inhibitors developed by Walter et al., (2017) using: Combi-QSAR, E-pharmacophore modeling, Molecular docking, and Quantum mechanics (HOMO, LUMO, and MESP) methods. Finally, we generated 592 unique lead compounds using Bioisostere replacement methods. 474 were within the applicability domain (AD) of our QSAR model. The biological activities (pIC50) of the compounds (474) were predicted using our QSAR model and the binding free energy of the top compounds (pIC50 > 3.0) was calculated by docking.

Experiment data files

  • Bioisostere Replacement
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    Smiles of newly generated lead Compounds; Predicted pIC50; Free Binding Energy (kcal/mol)

  • Combi-QSAR Modeling
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  • E-pharmacophore Modeling
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  • Molecular Docking
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  • Quantum mechanics
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  • Work-Flows
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    • QSAR
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Latest version

  • Version 1

    2020-01-28

    Published: 2020-01-28

    DOI: 10.17632/jt287rs4n8.1

    Cite this dataset

    Joel, Ireoluwa (2020), “Data for: Insights into Features of Novel Type 1½ Inhibitors of p38αMitogen-Activated Protein Kinase Using QSAR, E-Pharmacophore Modeling, Quantum Mechanics, Bioisostere Replacement and ADMET Studies.”, Mendeley Data, v1 http://dx.doi.org/10.17632/jt287rs4n8.1

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Categories

Computational Medicinal Chemistry

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