BioExcel Building Blocks tutorials: Automatic Ligand parameterization
This tutorial aims to illustrate the process of ligand parameterization for a small molecule, step by step, using the BioExcel Building Blocks library (biobb). The particular example used is the Ibuprofen small compound (3-letter code IBP, Drugbank code DB01050), a non-steroidal anti-inflammatory drug (NSAID) derived from propionic acid.
Topics
Collections
Details
- License:
- Apache-2.0
- Maturity:
- Emerging
- Cost:
- Free of charge
- Tool Type:
- workflow
- Operating Systems:
- Linux, Mac, Windows
- Programming Languages:
- Python
- Added:
- 5/12/2020
- Last Updated:
- 6/23/2026
Operations
Data Inputs & Outputs
Modelling and simulation
Publications
Documentation
Other
https://biobb-wf-ligand-parameterization.readthedocs.io/en/latest/index.htmlRead the Docs workflow documentation
Downloads
- Source codeVersion: March 2020https://github.com/bioexcel/biobb_wf_ligand_parameterization
Links
Other
https://biobb-wf-ligand-parameterization.readthedocs.io/en/latest/index.html(Tutorial in Read the Docs)