Pre-Exascale Computing of Protein-Ligand Binding Free Energies with Open Source Software for Drug Design.
Vytautas GapsysDavid F. HahnGary TresadernDavid L. MobleyMarkus RamppBert L. de GrootPublished in: J. Chem. Inf. Model. (2022)
Keyphrases
- drug design
- open source software
- open source
- protein structure prediction
- source code
- essential proteins
- open source software development
- protein protein interactions
- software development
- drug discovery
- high performance computing
- quantitative structure activity
- protein protein
- mailing lists
- case study
- molecular biology
- graph theory
- protein structure
- software engineering
- proprietary software
- artificial intelligence