Tools for Ligand Based Drug Discovery

Abstract

The ligand-based drug design, also called indirect drug design, relies on the knowledge of other molecules that bind to the biological target of interest. These other molecules may be used to derive a pharmacophore model that defines the minimum necessary structural characteristics a molecule must possess to bind to the target. Alternatively, a quantitative structure-activity relationship (QSAR), in which a correlation between the calculated properties of molecules and their experimentally determined biological activity, may be derived. Target fishing, or target identification, is a vital start step in modern drug development, which investigates the mechanism of action of bioactive small molecules by identifying their interacting proteins. Reverse or inverse docking is proving to be a powerful tool for drug repositioning and drug rescue. It involves docking a small-molecule drug/ligand in the potential binding cavities of a set of clinically relevant macromolecular targets. This chapter covers all available tools for ligand-based drug discovery, which will be beneficial to the researchers who are working on medicinal and natural product chemistry.

Keywords: Drug Design, Pharmacophore, QSAR, Reverse Docking