PreprintBiomedicines2023
Machine Learning-Based Virtual Screening and Molecular Simulation Approaches Identified Novel Potential Inhibitors for Cancer Therapy
Muhammad Shahab, Guojun Zheng, Abbas Khan, et al.
This study uses machine learning models (k-NN, SVM, RF, GNB) to virtually screen compounds for CDK2 inhibition, identifying three novel potential inhibitors validated by molecular docking and MD simulation.
29Aug 11, 2023