Ligand Identification

Computational tools have been used in the drug designing process. The initial molecular modelling methodologies focused on a rigid depiction of the ligand-target binding process due to the small processing capabilities that were then available. The progression of hardware technology has made it possible to simulate the dynamic character of the critical event throughout time. We offer an overview of the advancement of structure-based drug discovery methodologies in investigating the ligand-target recognition phenomena, from inert molecular docking to improved molecular docking approaches. In the absence of 3D information about the receptor, ligand-based drug design depends on knowledge of compounds that bind to the biological target of interest. The most essential and extensively used techniques in ligand-based drug design are 3D quantitative structure-activity relationships (3D QSAR) and pharmacophore modelling. They can generate prediction models that can be used to identify and optimise leads.

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