nCoVDock2

nCoVDock2 performs molecular docking to predict interactions between SARS-CoV-2 proteins and small molecules, peptides, and antibodies to support therapeutic and vaccine research.

Key Features:

• Expanded Target Support: Integrates newly resolved structural data and additional SARS-CoV-2 targets, including variant-relevant proteins, to broaden applicability across evolving viral mutations.
• Advanced Docking Capabilities: Uses an upgraded AutoDock Vina (version 1.2.0) for small-molecule docking and a novel scoring function for peptide and antibody docking.

Scientific Applications:

• Interaction Mapping: Predicts binding modes between SARS-CoV-2 proteins and candidate small molecules, peptides, or antibodies.
• Drug and Immunotherapeutic Design: Supports rational design and prioritization of antiviral small molecules, therapeutic peptides, and antibodies.
• Variant Impact Analysis: Evaluates effects of emerging SARS-CoV-2 variants on ligand binding by incorporating new structural data.

Methodology:

Computational docking simulations using AutoDock Vina 1.2.0 for small molecules and a novel scoring function for peptide/antibody docking, with integration of newly resolved SARS-CoV-2 structural data.