A Guide to In Silico Drug Design

Overview

Journal Pharmaceutics

Publisher MDPI

Date 2023 Jan 21

PMID 36678678

Authors

Yiqun Chang

Bryson A Hawkins

Jonathan J Du

Paul W Groundwater

David E Hibbs

Felcia Lai

Affiliations

Soon will be listed here.

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 structure prediction, refinement, modelling and target validation, that are commonly used in this area.

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