Supporting Data for 'Advanced Computational Design and Molecular Dynamics of Novel Topoisomerase I Inhibitors for Lung and Colon Cancer'

This dataset contains supporting data for the manuscript "Advanced Computational Design and Molecular Dynamics of Novel Topoisomerase I Inhibitors for Lung and Colon Cancer" submitted to Journal of Chemical Information and Modeling. Contents:Pharmacophore model3D-QSAR modelDFT quantum computationDocking results.Molecular dynamics simulation files (GROMACS input files) and MM-GBSA binding free energy.Scripts used for PCA end FEL nalysis. Data Availability:Files are provided as supplementary material to ensure reproducibility of the study. If required, additional data can be obtained on request.本数据集为提交至《Journal of Chemical Information and Modeling》（化学信息与建模杂志）的题为"用于肺癌与结肠癌的新型拓扑异构酶I（Topoisomerase I）抑制剂的先进计算设计及分子动力学研究"的学术手稿提供支撑数据。 内容包含：药效团模型、三维定量构效关系（3D-QSAR）模型、密度泛函理论（DFT）量子计算结果、分子对接结果，以及分子动力学模拟文件（GROMACS输入文件）、MM-GBSA结合自由能数据，还有用于主成分分析（PCA）与自由能景观（FEL）分析的脚本。 数据说明：本数据集以补充材料形式提供，以保障本研究的可重复性。如有需求，可通过申请获取额外相关数据。