Advances in Applying Computer-Aided Drug Design for Neurodegenerative Diseases


Neurodegenerative diseases (NDs) including Alzheimer’s disease, Parkinson’s disease, amyotrophic lateral sclerosis, and Huntington’s disease are incurable and affect millions of people worldwide. The development of treatments for this unmet clinical need is a major global research challenge. Computer-aided drug design (CADD) methods minimize the huge number of ligands that could be screened in biological assays, reducing the cost, time, and effort required to develop new drugs. In this review, we provide an introduction to CADD and examine the progress in applying CADD and other molecular docking studies to NDs. We provide an updated overview of potential therapeutic targets for various NDs and discuss some of the advantages and disadvantages of these tools.

Publication DOI:
Divisions: College of Health & Life Sciences
College of Health & Life Sciences > School of Biosciences
College of Health & Life Sciences > School of Biosciences > Cellular and Molecular Biomedicine
Additional Information: © 2021 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (
Uncontrolled Keywords: Alzheimer’s disease,Amyotrophic lateral sclerosis,Brain diseases,CADD,CNS disorders,Dementia,Drug discovery,Huntington’s disease,Neurodegeneration,Parkinson’s disease,Catalysis,Molecular Biology,Spectroscopy,Computer Science Applications,Physical and Theoretical Chemistry,Organic Chemistry,Inorganic Chemistry
Publication ISSN: 1422-0067
Last Modified: 16 Apr 2024 07:29
Date Deposited: 30 Apr 2021 10:42
Full Text Link:
Related URLs: https://www.mdp ... -0067/22/9/4688 (Publisher URL)
http://www.scop ... tnerID=8YFLogxK (Scopus URL)
PURE Output Type: Review article
Published Date: 2021-04-28
Accepted Date: 2021-04-26
Authors: Salman, Mootaz M.
Al-Obaidi, Zaid
Kitchen, Philip (ORCID Profile 0000-0002-1558-4673)
Loreto, Andrea
Bill, Roslyn M. (ORCID Profile 0000-0003-1331-0852)
Wade-Martins, Richard



Version: Published Version

License: Creative Commons Attribution

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