The enormous quantity of publicly available active chemical ligand and biological receptor
data knowledge allows scientists to retreat several open questions by the analysis and systematic integration
of these complex unique data. Systems biology plays a crucial role through the constructive
alignment of bio-physiochemical monitoring of gene, protein along with metabolites from the complex
data. Further, it integrates information within the data and responses (metabolic and signaling pathway)
which lead to the formulation of computational models for the elucidation of structure and function of
the molecular determinant. The system biology methods utilize big complex high throughput data for
the identification of the whole drug target and for the mechanism of action to lead compound characterization.
Nowadays, the system biology is one of the most popular approaches to characterize proteinligand
interaction on a large scale and is vital to address a complex mode of the drug action to clinical
indications. The network of protein-ligand interactions also reveals the correlation between molecular
functions of the cell with their physiological processes which help to design safe and effective ligands
for drug development. Here, we review recent attempts to apply system biology-based approaches with
large-scale network analyses to predict novel interactions of ligand and targets. We also deliver an essential
step involved in the discovery and development of such multi‐target drugs by identifying the
group of proteins targeted by a particular ligand, leading to innovation in therapeutic research.
Keywords: System biology, Network, Docking, Protein-ligand interaction, Drug discovery, Ligand.
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