virtual-screening
CommunityAutomate virtual screening workflows with state-of-the-art cheminformatics tools.
Authorpradyumnasagar
Version1.0.0
Installs0
System Documentation
What problem does it solve?
This Skill automates virtual screening workflows, enabling efficient identification of potential binders for a given protein target without the need for extensive experimental testing.
Core Features & Use Cases
- Docking Tools Integration: Utilizes AutoDock Vina, SMINA, GNINA, and DiffDock-L for various docking scenarios.
- Flexible Docking: Offers options for rigid vs. flexible docking, cross-docking vs. self-docking, and binding-site detection.
- Receptor and Ligand Preparation: Includes steps for receptor preparation with PDB2PQR, PROPKA, and ligand preparation with meeko and OpenBabel.
- Ultralarge Library Screening: Supports screening of ultralarge libraries like ZINC22 and Enamine REAL.
- Use Case: When a researcher needs to screen a chemical library against a protein target to identify potential binders for drug discovery.
Quick Start
Run the virtual-screening skill with the following command: virtual-screening -r receptor.pdb -l ligand.sdf --cnn_scoring rescore
Dependency Matrix
Required Modules
autodock_vinasminagninardkitmeekop2rankopenbabel
Components
scriptsreferencesassets
💻 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: virtual-screening Download link: https://github.com/pradyumnasagar/open-research-skills/archive/main.zip#virtual-screening Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
Agent Skills Search Helper
Install a tiny helper to your Agent, search and equip skill from 620,000+ vetted skills library on demand.