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Network pharmacology as a “green approach”, predicting metabolite behaviours chemically and biologically and guid¬ing biological experimental design, is a new strategy aiming to uncover the mechanism of action of natural products as drug candidates. It provides a powerful way to identify novel mechanisms of natural products with potential thera¬peutic effects. This approach has emerged as a powerful tool to overcome the limitations of traditional methods, such as the ability to predict the adverse effects of a drug and the likelihood of failure during clinical trials, by applying systems biology principles to the field of pharmacology. This method combines the multi-omics dataset, computer modeling, and chemical biology so as to reveal pharmaceutical actions and guide drug discovery. Therefore, computer-aided drug design combined with network pharmacology can be viewed as a novel in silico screening ap¬proach to drug discovery, by utilising chemoinformatics, bioinformatics, structure biology, and chemical biology. This strategy includes target-based virtual screening - molecular docking, ligand similarity-based virtual screening, and inverse screening (Inver-dock), providing a powerful tool for target identification of drug candidates, multitarget dis¬covery, and natural bioactive product profiling. It can also be used for selectivity profiling of drugs, drug repositioning, safety profiling, and metabolism profiling prediction (ADMET).
Junying Liu (Sun,) studied this question.