Supporting Information: Integrated Machine Learning, QSAR, SHAP, and Molecular Dynamics Pipeline for Peptide Activity Analysis

This repository contains the comprehensive computational workflow, source code, input datasets, and output results for the identification, evaluation, and modeling of active peptides. The analytical pipeline integrates multi-criteria decision-making (MCDM), Quantitative Structure-Activity Relationship (QSAR) machine learning modeling, SHAP-based interpretability, and Molecular Dynamics (MD) simulation trajectory analysis.