Computer-Aided Drug Design for the Identification of Multi-Target Directed Ligands (MTDLs) in Complex Diseases: An Overview
Pravin Sundarao Ambure, Kunal Roy · 2019
This chapter provides an overview of the computational techniques for carrying out multi-target drug designing (MTDD). It discusses the both combinatorial and fragment-based or de novo designing, approaches which are employed for performing MTDD. Complex diseases such as cancer, multiple sclerosis, osteoporosis, and neurodegenerative diseases, whose origin is multi-factorial in nature, are caused by a combination of several factors associated with genetic, environment, and lifestyle. Multi-target drug designing approach is not easy to accomplish; however, it is better than conventional approaches such as multiple-medication therapy, consuming more than one medication at a time or multiple-compound medication, different drugs into the same formulation. Computational or in silico studies play an important role in the drug discovery and drug design paradigm by providing guidance towards the lead identification, lead optimization, prioritization of chemicals before initiating the synthetic or experimental analysis and designing superior analogues.