Satish kumar Yadav
Vikash Yadav
Mohd. Wasiullah
Piyush Yadav
Mohammad Adham
- Associate Professor Department of Pharmacy, Prasad Institute of Technology, Jaunpur Uttar Pradesh India
- Professor Department of Pharmacy, Prasad Institute of Technology, Jaunpur Uttar Pradesh India
- Principal Department of Pharmacy, Prasad Institute of Technology, Jaunpur Uttar Pradesh India
- Academic Head Department of Pharmacy, Prasad Institute of Technology, Jaunpur Uttar Pradesh India
- Research Scholar Department of Pharmacy, Prasad Institute of Technology, Jaunpur Uttar Pradesh India
Abstract
Computer-Aided Drug Design (CADD) has revolutionized the drug discovery process by providing efficient and cost-effective methods for identifying potential drug candidates. Within CADD, ligandbased virtual screening techniques play a pivotal role in the early stages of drug discovery. This review provides a comprehensive overview of ligand-based drug virtual screening, focusing on its principles, applications, challenges, and future directions. Fundamentals of ligand-based virtual screening, including pharmacophore-based methods, similarity searching, and machine learning approaches, are elucidated. Applications of ligand-based virtual screening in drug repurposing, lead optimization, and target identification are discussed, alongside case studies highlighting its success in identifying novel drug candidates. Furthermore, the review compares ligand-based virtual screening with structurebased approaches, emphasizing their complementary nature and integration in CADD workflows. Challenges such as data availability, model accuracy, and computational resources are addressed, with recommendations provided for best practices in virtual screening studies.
Keywords: Virtual screening; deep learning; drug discovery; drug-target interaction; drug-target affinity.
[This article belongs to Research & Reviews: A Journal of Drug Formulation, Development and Production(rrjodfdp)]
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| Volume | 11 |
| Issue | 02 |
| Received | May 10, 2024 |
| Accepted | May 17, 2024 |
| Published | July 10, 2024 |
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