Raw data and analysis files for: AI-Driven Discovery of Small-Molecule Modulators Targeting the HOXA2 Homeodomain

This dataset contains the raw data and analysis files supporting the findings of the study "AI-Driven Discovery and Binding Mechanism Study of Small-Molecule Modulators Targeting the HOXA2 Homeodomain". Files included:- Small-molecule compound structures - Protein structural models - Molecular docking input/output files- Molecular dynamics simulation parameters and trajectory analysis files- Machine learning model training and validation datasets- Statistical analysis results and scripts All files are provided in machine-readable formats as required by the Journal of Chemical Information and Modeling.