covalent-docking
OfficialDesign irreversible inhibitors with covalent docking.
AuthorHolobiomicsLab
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Covalent docking workflows enable researchers to predict covalent bond formation between ligands and reactive protein residues, streamlining the design of irreversible inhibitors.
Core Features & Use Cases
- Single-step covalent docking with multi-seed reproducibility to evaluate pose stability across seeds.
- Comprehensive workflows including ligand prep, residue identification, SMARTS-based attachment, geometry validation, contact analysis, GA optimization, and visualization.
- Use Case: Design a covalent inhibitor against a reactive Cys/SeCys site in a target protein and compare analogs iteratively.
Quick Start
In a design session, start by preparing a covalent ligand and run the 8-step workflow against your target receptor.
Dependency Matrix
Required Modules
rdkitnumpypandas
Components
scriptsreferences
💻 Claude Code Installation
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Please help me install this Skill: Name: covalent-docking Download link: https://github.com/HolobiomicsLab/Toolomics/archive/main.zip#covalent-docking Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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