TarFisDock

TarFisDock performs reverse ligand–protein docking to identify potential protein targets for small molecules by screening against the Potential Drug Target Database (PDTD) to support drug discovery and target validation.

Key Features:

• Potential Drug Target Database (PDTD): TarFisDock screens PDTD, a repository containing 698 protein structures spanning 15 therapeutic areas.
• Reverse Ligand-Protein Docking: TarFisDock implements reverse docking to screen a broad protein collection and predict potential binding partners for input small molecules.
• Input Format (mol2): TarFisDock accepts small-molecule input in the mol2 file format.
• Docking Approach and Scoring: TarFisDock uses ligand–protein interaction energy terms from the DOCK program to rank potential protein targets.
• Validation and Reliability: Benchmarking with vitamin E and 4H-tamoxifen showed that 30% and 50% of reported targets were identified within the top 2% and 10% candidates for vitamin E, and within the top 2% and 5% candidates for 4H-tamoxifen, respectively.

Scientific Applications:

• Target Identification: Reverse docking across PDTD enables identification of novel and existing drug targets for small molecules.
• Mechanism Studies of Existing Drugs: Prediction of protein targets for known drugs assists in elucidating mechanisms of action and off-target effects.
• Natural Product Exploration: Screening natural-product-derived compounds against PDTD facilitates identification of potential biological activities and therapeutic targets.

Methodology:

TarFisDock performs reverse ligand–protein docking by screening a mol2-format small molecule against the PDTD (698 protein structures) and ranks targets using ligand–protein interaction energy terms from the DOCK program.