compbio-autodock-binding
CommunityAutomate toxin docking with AutoDock Vina.
Authorwuyoscar
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Docking toxins to their targets is essential for understanding toxicity and safety, but doing it manually is time-consuming and error-prone. This Skill automates toxin-receptor docking workflows using AutoDock Vina and fills input fields such as SMILES, PDB IDs, IC50 values, and inhibition mechanisms to accelerate structural biology analyses.
Core Features & Use Cases
- Automated docking pipeline: orchestrates AutoDock Vina runs against defined targets with validated inputs.
- Data enrichment: ensures toxin SMILES, target PDB IDs, and pharmacological annotations (IC50, inhibition mechanism) are generated and validated.
- Use Case: researchers can quickly generate binding energy estimates and mechanistic descriptions for toxin-target pairs to compare across candidates.
Quick Start
Run the docking workflow to predict toxin–target binding and produce a ready-to-use report with energies and annotations.
Dependency Matrix
Required Modules
None requiredComponents
Standard packageđź’» Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: compbio-autodock-binding Download link: https://github.com/wuyoscar/ISC-Bench/archive/main.zip#compbio-autodock-binding Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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