Consensus Reverse Docking System (CRDS)

Consensus Reverse Docking System (CRDS) predicts putative protein targets for specified drugs by performing reverse docking and integrating multiple docking scores into a consensus metric to support target identification, mechanism elucidation, drug repurposing, and adverse drug reaction analysis.

Key Features:

• Reverse docking database: Performs reverse docking against a curated set of 5,254 candidate protein structures.
• Scoring functions: Computes GoldScore (GOLD v5.7.1), Vina (AutoDock Vina v1.1.2), and LeDock (v1.0) scores for each docking pose.
• Consensus Docking Score (CDS): Integrates GoldScore, Vina, and LeDock outputs into a unified Consensus Docking Score (CDS) using a consensus scoring strategy to improve hit-rate accuracy.
• Ranked predictions: Produces a ranked list of the top 50 predicted interaction sites per query compound.
• Docking conformations: Outputs detailed docking conformations for predicted protein–ligand interactions.
• Pathway associations: Reports the 10 most significant biological pathways associated with predicted targets.
• Consensus score distribution: Provides distributions of consensus scores to aid assessment of prediction reliability.
• Automated processing: Implements an automated reverse-docking workflow for high-throughput target prediction.

Scientific Applications:

• Putative target identification: Identification of candidate protein targets for small molecules and drugs.
• Mechanism elucidation: Support for investigating molecular mechanisms of drug action via predicted binding targets.
• Drug repurposing: Discovery of new therapeutic uses for existing drugs through predicted off-target interactions.
• Adverse drug reaction analysis: Identification of potential off-targets that may underlie adverse drug reactions.
• Pathway-level interpretation: Linking predicted targets to biological pathways to contextualize functional implications.

Methodology:

Performs reverse docking of specified drugs against 5,254 candidate protein structures, computes GoldScore (GOLD v5.7.1), Vina (AutoDock Vina v1.1.2), and LeDock (v1.0) scores for poses, integrates these scores into the Consensus Docking Score (CDS), ranks the top 50 interaction sites, and outputs docking conformations, consensus score distributions, and the 10 most significant biological pathways.