Area under the ROC curve 1 Conformational heterogeneity 1 Conformations 1 Crystal structure 1 Cyclin-dependent kinase 1 Cytology 1 Drug Evaluation, Preclinical 1 Knowledge based systems 1 Machine Learning 1 Molecular Dynamics Simulation 1 Molecular dynamics 1 Molecular dynamics simulations 1 Molecules 1 Nuclear hormone receptor Peroxisome proliferator-activated receptor 1 Protein Conformation 1 Receiver operating characteristic curves 1 Recursive approximation 1 User-Computer Interface 1 Virtual addresses 1 computer interface 1 machine learning 1 molecular dynamics 1 preclinical study 1 procedures 1 protein conformation 1