DockThor-VS

DockThor-VS performs structure-based virtual screening to identify small molecules, including FDA-approved drugs for repurposing, that bind SARS-CoV-2 protein targets.

Key Features:

• Curated Therapeutic Targets: Provides meticulously curated three-dimensional (3D) structures of SARS-CoV-2 proteins including Nsp3 (papain-like protease domain, PLpro), Nsp5 (main protease, Mpro or 3CLpro), Nsp12 (RNA-dependent RNA polymerase, RdRp), Nsp15 (nendoU), N protein, and Spike protein.
• Incorporation of Genetic Variability: Incorporates relevant non-synonymous mutations into structural models to enable exploration of variant-specific effects on drug binding.
• Drug Repurposing Libraries: Supplies curated libraries of FDA-approved drugs and ready-for-docking structures for wild-type proteins and selected mutations to support repurposing studies.
• Impact Assessment of Structural Variations: Assesses how different structural configurations and mutations in viral targets influence identification of potential treatments and drug-target interaction outcomes.
• Docking Methodologies: Applies docking simulations to model ligand–protein interactions and estimate binding affinities for candidate prioritization.

Scientific Applications:

• Structure-based drug design: Supports identification and optimization of small-molecule inhibitors targeting SARS-CoV-2 proteins.
• Drug repurposing studies: Enables screening of FDA-approved drugs against wild-type and mutated SARS-CoV-2 targets to find repurposing candidates.
• Variant impact analysis: Provides insights into how non-synonymous mutations in viral proteins may alter ligand binding and therapeutic efficacy.

Methodology:

Integrates structural biology and computational chemistry and employs docking methodologies to simulate drug–protein interactions and predict binding affinities.