Supplementary Files, Assessing Probe Reliability: Functional Group–specific Biases Revealed by Interactome-wide Docking of General Anesthetics
Year: 2025
Type: supplementary-materials
Abstract: This dataset contains the docking poses, source code, and analysis scripts associated with our computational docking study of anesthetic compounds, including Propofol (PFLs) and Etomidate (ETOs). These compounds were docked against various neuronal and model receptors using QVina-W. BindingAffinities.zip: Docking results for all ligands, in CSV. TopOverlapped.zip: Overlapped receptors in the top 25% strongest-binding targets for selected ligand pairs, with pose-matching annotations, in CSV. DockingPose-PFLs.zip: Docking results for Propofol analogs, in PDBQT format. DockingPose-ETOs.zip: Docking results for Etomidate analogs, in PDBQT format. Receptors.zip: All receptor structures used for docking, prepared in PDBQT format. SourceCode.ipynb: Jupyter notebook containing the automated docking pipeline using QVina-w. Analysis.ipynb: Jupyter notebook for post-docking analysis, pose comparison, and SDF detection.
Authors: Yang, Dai-Bei, Chen, Xiangyu
Institution: University of Pennsylvania
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7080510109
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