Virus-CKB

Virus-CKB provides an integrated chemogenomics and computational systems pharmacology platform to archive antiviral compounds and viral-related targets and to predict drug-target interactions for rapid identification of potential therapeutics for COVID-19 and other viral infections.

Key Features:

• Chemogenomics Knowledgebase: Builds upon DAKB-GPCRs and supports multiple compounds and multi-cavity proteins for viral-associated disease analyses.
• Extensive Data Repository: Archives 65 marketed antiviral drugs, 107 viral-associated targets with 189 available 3D structures (crystal or cryo-EM), and 2698 chemical agents linked to these targets.
• Computational Systems Pharmacology: Implements computational systems pharmacology target mapping to predict FDA-approved drugs and other compounds for potential rapid repurposing and clinical advancement.
• Data Visualization and Analysis Tools: Integrates HTDocking for high-throughput docking, TargetHunter for target prediction, BBB predictor for blood–brain barrier assessment, NGL Viewer for molecular visualization, and Spider Plot for graphical result representation.

Scientific Applications:

• Molecular mechanism investigation: Supports analysis of chemical molecules, genes, and proteins involved in viral regulation to elucidate molecular mechanisms of viral infections.
• Therapeutic identification and repurposing: Enables prediction of bioactivities on viral-related targets (including reported coverage of 92 viral-related targets) to identify potential therapeutic compounds and repurposing candidates, including FDA-approved drugs.
• Rapid outbreak response: Facilitates rapid candidate selection for experimental validation and clinical consideration during viral outbreaks such as COVID-19.

Methodology:

The platform integrates chemogenomics methodologies with computational systems pharmacology target mapping, high-throughput docking (HTDocking), target prediction (TargetHunter), BBB permeability prediction, molecular visualization (NGL Viewer), Spider Plot graphical representation, and utilizes archived 3D structures (crystal and cryo-EM).