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What is Docking Function Optimization for Antivirals about?

This document discusses optimizing scoring functions for molecular docking simulations to aid in antiviral drug design against coronaviruses. The main protease (3CLpro) is identified as an attractive drug target due to its structural conservation and role in viral replication. Several scoring functions within the Dock4.0 software were evaluated based on their ability to accurately predict ligand binding orientations in the 3CLpro active site. The contact score function from rigid docking simulations produce

Author

Dewin Marquez Polo

Language

EN