REstretto

REstretto enhances virtual screening by performing protein-ligand docking with fragment decomposition and docking-score reuse to accelerate compound prioritization in drug discovery.

Key Features:

• Compound Decomposition: Decomposes compounds into chemical substructures to enable reuse of docking scores.
• Fragment Grid Storage: Stores k-best docking scores for common substructures in a fragment grid for score reuse.
• Flexibility Modeling: Models molecular flexibility using pregenerated conformers.
• Performance: Achieves speed and accuracy comparable to AutoDock Vina.

Scientific Applications:

• Drug Discovery: Accelerates virtual screening of large compound databases through fragment-based docking and score reuse.

Methodology:

Decomposes compounds into fragments, reuses docking scores for common substructures stored in a fragment grid, and models flexibility with pregenerated conformers.