Machine Learning Guided Screening of Novel Marine-sourced Bioactive Compounds for Anti-Cancer Properties
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The bionformatics data that has been used in the work has been attached here. The type of data includes MD simulation data with complete information about the trajectories and input files. Origin lab files for graphs like rmsd, rmsf, sasa and hydrogen bond plot. Python codes for calculating Principal Component Anlysis (PCA) and Free Energy Landscape (FEL). Script for drug likeness caculation using RDKIT. Gromacs python script.
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Zenodo创建时间：
2026-03-16
