LigpKa – a database of pKa values for small molecule ligands designed for the use in structure-based pKa calculations
2011
LigpKa – a database of pKa values for small molecule ligands
Sample size: 348
publication
Evidence: moderate
Author Information
Author(s): Paul Czodrowski, Christian R. Søndergaard, Stefan Dohm, Gerhard Klebe, Jens E. Nielsen
Primary Institution: Merck KGaA
Conclusion
The LigpKa database provides a significant resource for accurate automated pKa value calculations in virtual screening experiments.
Supporting Evidence
- The database contains a total of 348 pKa values.
- It automates the task of retrieving protonation states and solution pKa values.
- It is designed for use with tools like PRODRG and PDB2PQR.
Takeaway
The LigpKa database helps scientists find important information about how small molecules behave in solutions, making it easier to study how they interact with proteins.
Methodology
The database automates the retrieval of protonation states and solution pKa values for small-molecule ligands.
Digital Object Identifier (DOI)
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