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.

本代码仓库包含用于活性肽识别、评估与建模的完整计算工作流程、源代码、输入数据集及输出结果。该分析流程整合了多准则决策分析（Multi-criteria Decision-Making, MCDM）、定量构效关系（Quantitative Structure-Activity Relationship, QSAR）机器学习建模、基于SHAP的可解释性分析，以及分子动力学（Molecular Dynamics, MD）模拟轨迹分析。