Area under the ROC curve Conformational heterogeneity Conformations Crystal structure Cyclin-dependent kinase Cytology Drug Evaluation, Preclinical Knowledge based systems Machine Learning Molecular Dynamics Simulation Molecular dynamics Molecular dynamics simulations Molecules Nuclear hormone receptor Peroxisome proliferator-activated receptor Protein Conformation Receiver operating characteristic curves Recursive approximation User-Computer Interface Virtual addresses computer interface machine learning molecular dynamics preclinical study procedures protein conformation