Supplementary Data for "Development of Benzo-fused Heteronuclear Derivatives as VEGFR-2 Kinase Inhibitor: In-Silico Design, Synthesis and Biological Evaluation"
Year: 2025
Type: supplementary-materials
Abstract: This dataset includes all the key computational files used in our study titled “Development of Benzo-fused Heteronuclear Derivatives as VEGFR-2 Kinase Inhibitor: In-Silico Design, Synthesis, and Biological Evaluation” . It contains: 3D-QSAR models and descriptor data Preferred docking poses of selected compounds Molecular dynamics (MD) simulation files Replica simulations of the most active compound with MM/GBSA energy results All QSAR and field-based models were developed using Flare v9.0.0 (Cresset), which may be accessed through an academic license or student trial. The dataset is organized into folders and is meant to support reproducibility of our in silico workflow.
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: W6893042256
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