Advances in Applying Computer-Aided Drug Design for Neurodegenerative Diseases

Mootaz M. Salman*, Zaid Al-Obaidi, Philip Kitchen, Andrea Loreto, Roslyn M. Bill, Richard Wade-Martins*

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review


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.
Original languageEnglish
Article number4688
JournalInternational Journal of Molecular Sciences
Issue number9
Publication statusPublished - 28 Apr 2021

Bibliographical note

© 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 (


  • Alzheimer’s disease
  • Amyotrophic lateral sclerosis
  • Brain diseases
  • CADD
  • CNS disorders
  • Dementia
  • Drug discovery
  • Huntington’s disease
  • Neurodegeneration
  • Parkinson’s disease


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