Predicting bioactivity of antibiotic metabolites by molecular docking and dynamics
H. Chio, E. E. Guest, J. L. Hobman, T. Dottorini, J. D. Hirst, D. J. Stekel
The paper predicts the bioactivity of antibiotic metabolites using molecular docking and dynamics simulations, identifying potential bioactive metabolites that could contribute to antimicrobial resistance.
bioRxiv · Sep 6, 2022Microbiology