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.