G4LDB

G4LDB provides a curated database of ligands targeting G-quadruplex (G4) and i-Motif (iM) nucleic acid structures for analysis of ligand–quadruplex interactions and associated activity data.

Key Features:

• Extensive Ligand Repository: Hosts over 3,200 G4/iM ligands comprising small molecules that have been designed, synthesized, and tested for interactions with diverse G4 and iM structures.
• Activity Data: Contains approximately 28,500 activity entries documenting binding and functional assay results for ligands against G4 and iM targets.
• Docking Models: Provides 79 G4–ligand docking models for visualization and analysis of molecular interactions and binding modes.
• i‑Motif Ligand Library: Includes an integrated iM ligand collection complementing the G4 ligand dataset.
• Optimized Database Structure: Implements database schema and retrieval mechanisms to organize ligand, activity, and model data for efficient querying and access.

Scientific Applications:

• Medicinal Chemistry: Enables identification and characterization of G4/iM ligands with potential therapeutic activity.
• Structural Biology: Supports analysis of ligand–quadruplex interactions and binding mechanisms using docking models and ligand datasets.
• Drug Discovery: Facilitates selection and validation of novel binders for development against G4- and iM-associated targets.
• Biological Research: Allows exploration of the biological activities of G4 and iM structures and their roles in cellular processes and disease mechanisms.

Methodology:

Provides 79 G4–ligand docking models and employs structured database schema and retrieval mechanisms to store and access ligand, activity, and model data.