scientific-molecular-docking
CommunityEnd-to-end docking with 3 engines.
Education & Research#docking#drug-discovery#virtual-screening#molecular-docking#diffdock#autodock vina#gnina
Authornahisaho
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Provides an integrated workflow to predict protein-ligand binding poses and perform virtual screening using three major docking engines, enabling researchers to accelerate structure-based drug discovery.
Core Features & Use Cases
- Multi-engine docking: DiffDock, AutoDock Vina, and GNINA are coordinated to generate pose predictions and scoring.
- Virtual screening and pose ranking: library-wide screening with consensus scoring and energy estimates to identify promising candidates.
- Reproducible preparation: streamlined receptor and ligand preparation in standard formats (PDB, PDBQT, SDF/MOL2) for reliable reuse.
Quick Start
Prepare receptor and ligands, then run the integrated docking pipeline to produce ranked poses and energy estimates.
Dependency Matrix
Required Modules
None requiredComponents
Standard package💻 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: scientific-molecular-docking Download link: https://github.com/nahisaho/satori/archive/main.zip#scientific-molecular-docking Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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