File 3 — Supplementary Sheets for DrLungker
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Article Title: DrLungker: A Deep Ensemble Learning Framework for Predicting Anti-Lung Cancer Compound Activity and Validating Multitarget Potency through WaterMap, DFT, MD Simulations, and MM-GBSA AnalysisPublished in: Advanced Theory and SimulationsManuscript DOI: https://doi.org/10.1002/adts.202501550More Information: GitHub RepositoryDescriptionThis Excel file contains the supplementary data generated during the development, validation and downstream analysis of the DrLungker deep ensemble learning framework. It includes:Predicted activity scores on the validation dataset (active/inactive classification and activity scores 1–10)Docking results for top predicted compoundsWaterMap analysesMM-GBSA binding free energy calculationsAdditional intermediate data, descriptor summaries, and metadata
创建时间：
2025-12-02
