DenvInD

DenvInD provides a curated repository of experimentally validated inhibitors of dengue virus (DENV), containing detailed chemical and activity data for 484 in vitro–validated compounds to support antiviral drug discovery and computational modeling.

Key Features:

• Comprehensive Data Collection: Contains detailed information on 484 in vitro validated inhibitors including PubChem IDs, SMILES, IC50, EC50, CC50, and Ki values.
• Manual Data Curation: Entries were manually curated from scientific literature and PubChem to ensure accurate experimental annotations.
• Integration with Computational Tools: Provides data usable for molecular docking, computational screening, pharmacophore modeling, and quantitative structure-activity relationship (QSAR) modeling.

Scientific Applications:

• Antiviral drug discovery: Supports development of antiviral therapies against dengue virus by aggregating experimentally validated inhibitor data.
• Computational modeling and screening: Enables molecular docking, computational screening, pharmacophore modeling, and QSAR modeling to prioritize and optimize dengue inhibitors.
• Activity and cytotoxicity analysis: Facilitates comparative analysis of potency and cytotoxicity using IC50, EC50, CC50, and Ki values across inhibitors.

Methodology:

Manual curation from scientific literature and PubChem; organizing recorded PubChem IDs, SMILES, IC50, EC50, CC50, and Ki values for 484 compounds using sequence query language.