Virus-CKB 2.0: Viral-Associated Disease-Specific Chemogenomics Knowledgebase

Area of Science:

• Virology and Bioinformatics
• Drug Discovery and Development
• Computational Biology

Background:

• Transmissible viruses constantly mutate, leading to variants and subvariants that challenge existing treatments and necessitate new antiviral therapies.
• The emergence of new viral strains and mutations underscores the urgent need for adaptable therapeutic strategies to combat global epidemics.
• Existing antiviral research requires efficient tools to identify and develop treatments against a wide range of rapidly evolving viruses.

Purpose of the Study:

• To update and enhance the Virus-CKB database (Virus-CKB 2.0) to facilitate the research and development of antiviral treatments.
• To provide a comprehensive resource for screening potential antiviral drugs against a diverse set of viral pathogens and their targets.
• To enable rapid identification of effective treatments, including drug repurposing, for mutated viral strains that may evade current therapies.

Main Methods:

• The Virus-CKB 2.0 database was updated to include 10 types of viruses, 65 antiviral drugs, 178 viral targets with 292 3D structures, and 3766 chemical agents.
• Integrated established and newly developed chemogenomic tools, including HTDocking, TargetHunter, and a blood-brain barrier (BBB) predictor, for target prediction and result visualization.
• Utilized the Virus-CKB 2.0 server to screen FDA-approved drugs and chemical compounds for potential binding to viral-associated target proteins.

Main Results:

• Virus-CKB 2.0 now archives a substantial collection of antiviral drugs, viral targets with structural data, and associated chemical agents for 10 significant viruses.
• The integrated tools facilitate efficient screening of chemical compounds and FDA-approved drugs for antiviral activity.
• The platform demonstrated capability in identifying potential treatments for mutated viruses and repurposing existing drugs.

Conclusions:

• Virus-CKB 2.0 serves as a valuable, updated resource for accelerating antiviral drug discovery and development against a broad spectrum of viruses.
• The integrated chemogenomic tools and extensive database enable rapid screening and identification of potential therapeutic agents, crucial for combating viral mutations and epidemics.
• This platform supports timely responses to emerging viral threats through efficient drug screening and repurposing, enhancing global health security.