A Guide to In Silico Drug Design

• Authors: Yiqun Chang, The University of Sydney; Bryson A Hawkins, The University of Sydney; Jonathan J Du, Emory University; Paul W Groundwater, The University of Sydney; DE Hibbs, The University of Sydney; Felcia Lai, The University of Sydney
• Journal Title: Pharmaceutics
• Volume: Volume 15, Number 1
• Publisher: MDPI AG | 2023-01-02
• Type of Work: Article | Final Publisher PDF
• Publisher DOI: http://doi.org/10.3390/pharmaceutics15010049
• Subjects: Chemistry, Biochemistry
• Keywords: drug discovery; computer-aided drug design; in silico drug design

Abstract

The drug discovery process is a rocky path that is full of challenges, with the result that very few candidates progress from hit compound to a commercially available product, often due to factors, such as poor binding affinity, off-target effects, or physicochemical properties, such as solubility or stability. This process is further complicated by high research and development costs and time requirements. It is thus important to optimise every step of the process in order to maximise the chances of success. As a result of the recent advancements in computer power and technology, computer-aided drug design (CADD) has become an integral part of modern drug discovery to guide and accelerate the process. In this review, we present an overview of the important CADD methods and applications, such as in silico structure prediction, refinement, modelling and target validation, that are commonly used in this area.