SCARdock

SCARdock implements the steric-clashes alleviating receptor (SCAR) strategy to screen and repurpose covalent ligands and prioritize covalent warheads for targeted protein residues.

Key Features:

• SCAR strategy: Implements the steric-clashes alleviating receptor (SCAR) approach for structure-based screening of covalent ligands.
• Curated Complex Structures: Provides a manually curated collection of 954 protein–covalent ligand complex structures.
• Experimentally Confirmed Covalent Warheads: Includes a curated set of 68 experimentally verified covalent warheads that target 11 residues.
• Prefiltered Virtual Compounds: Contains 690,018 purchasable virtual compounds prefiltered and classified based on the inclusion of experimentally verified warheads.
• Screening protocol: Applies a protocol for identifying and prioritizing covalent inhibitors against specified protein targets.

Scientific Applications:

• Covalent ligand discovery: Structure-based screening to identify candidate covalent inhibitors and ligands.
• Warhead selection and prioritization: Selection and ranking of covalent warheads for targeting specific residues.
• Compound repurposing: Repurposing purchasable virtual compounds as potential covalent therapeutics.
• Structure–activity analysis: Use of curated complex structures to analyze protein–ligand interactions for covalent binding.

Methodology:

Implements the steric-clashes alleviating receptor (SCAR) strategy using a manually curated set of 954 complex structures, a curated set of 68 experimentally confirmed warheads targeting 11 residues, and a prefiltered library of 690,018 purchasable virtual compounds classified by warhead inclusion for structure-based screening.