BioExcel Building Blocks tutorials: Automatic Ligand parameterization
github.com/bioexcel/biobb_wf_ligand_parameterizationThis 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.
Sourced from
- bio.tools — bioexcel_building_blocks_tutorials_automatic_ligand_parameterization
- GitHub — github.com/bioexcel/biobb_wf_ligand_parameterization
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