Supplementary Data for "Identification of Structural Fragments and Field Point-Based Design of Novel p38α MAPK Inhibitor: Integrating 2D and 3D-QSAR Models with Advanced In-Silico Techniques"
Year: 2025
Type: supplementary-materials
Abstract: Supplementary Data forIdentification of Structural Fragments and Field Point-Based Design of Novel p38α MAPK Inhibitor: Integrating 2D and 3D-QSAR Models with Advanced In-Silico Techniques This supplementary dataset supports the computational workflow used for the rational design of novel p38α MAPK inhibitors, integrating:2D-QSAR modeling using the Monte Carlo method3D-QSAR modeling using Cresset FlareVirtual screening, including docking poses, predicted pIC₅₀ values, and final hit prioritizationWaterSwap-based binding free energy analysis 📁 ContentsDeveloped 2D-QSAR Model (Monte Carlo method)Developed 3D-QSAR Model (Cresset Flare)Virtual Screening Results * Docking poses * Predicted pIC₅₀ values * ADME screening * Final shortlisted compounds WaterSwap Analysis Results for MD-refined poses 🔗 Related Supplementary FilesThis dataset is part of a broader in silico campaign involving multiple MD simulations. Additional raw trajectory data and results for top-ranking compounds are available at the following DOIs: Molecular Dynamics Raw Data & Results for P38BS001030 [https://doi.org/10.5281/zenodo.16609891] Molecular Dynamics Raw Data & Results for P38BS001133 [https://doi.org/10.5281/zenodo.16631228] Molecular Dynamics Raw Data & Results for P38BS002073 [https://doi.org/10.5281/zenodo.16641473] Molecular Dynamics Raw Data & Results for P38BS002403 [https://doi.org/10.5281/zenodo.16641595] Molecular Dynamics Raw Data & Results for P38BS005577 [https://doi.org/10.5281/zenodo.16641711] 📌 CitationGupta S. et al., Zenodo,[https://doi.org/10.5281/zenodo.16608915] Research Paper available at https://doi.org/10.1016/j.jmgm.2025.109246.
Authors: Bansal, Yogita, Gupta, Saurabh
Institution: Punjabi University
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W6949864726
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