In silico methods and tools for drug discovery

• Published in: Computers in biology and medicine Vol. 137; p. 104851
• Main Authors: Shaker, Bilal, Ahmad, Sajjad, Lee, Jingyu, Jung, Chanjin, Na, Dokyun
• Format: Journal Article
• Language: English
• Published: Oxford Elsevier Ltd 01.10.2021; Elsevier Limited
• Subjects: Antiinfectives and antibacterials; Antitumor agents; Antiviral agents; Antiviral drugs; Automation; Candidates; Chemical compounds; Chromatography; Clinical trials; Computational drug discovery; Computer applications; Computer-aided drug design; Disease; Drug discovery; Drugs; Enzymes; Genomes; Identification; Internal Medicine; Knowledge bases (artificial intelligence); Ligands; Machine learning; Mathematical models; Other; Pathophysiology; Proteins; Target identification; Toxicity; Toxicity prediction; Virtual screening; Computer-aided drug design; Virtual screening; Toxicity prediction; Target identification; Computational drug discovery; Toxicity Prediction
• ISSN: 0010-4825; 1879-0534; 1879-0534
• DOI: 10.1016/j.compbiomed.2021.104851

In the past, conventional drug discovery strategies have been successfully employed to develop new drugs, but the process from lead identification to clinical trials takes more than 12 years and costs approximately $1.8 billion USD on average. Recently, in silico approaches have been attracting considerable interest because of their potential to accelerate drug discovery in terms of time, labor, and costs. Many new drug compounds have been successfully developed using computational methods. In this review, we briefly introduce computational drug discovery strategies and outline up-to-date tools to perform the strategies as well as available knowledge bases for those who develop their own computational models. Finally, we introduce successful examples of anti-bacterial, anti-viral, and anti-cancer drug discoveries that were made using computational methods. •In silico drug discovery methods are able to reduce the time and cost for drug discovery processes.•Advancements in computational methods have enabled in silico drug discovery for practical use.•Several FDA-approved drugs were developed with in silico methods.