controlled study computer model 67 Article 57 human 50 Humans 42 male 24 nonhuman 22 female 20 chemistry 17 unclassified drug 17 adult 16 metabolism 15 molecular docking 15 Animals 13 animal 13 molecular dynamics 13 human cell 12 prediction 12 article 11 computer simulation 11 IC50 10 binding affinity 10 in vitro study 10 Computer Simulation 9 Male 9 genetics 9 human experiment 9 physiology 9 Computational Biology 8 Molecular Docking Simulation 8