pka software - tobigithub/pka-calculations GitHub Wiki
Software tools are divided in classical cheminformatics approaches, ab-initio quantum chemical tools and hybrids thereof. In terms of accuracy of prediction, unknown datasets have to be used with large diverse and compound sets to perform proper validations.
Cheminformatics tools
- Schrodinger EPIK - empirical prediction of pka values LINK(https://www.schrodinger.com/epik)
- ChemAxon Marvin - includes micro and macro site predictions and visualization tools LINK(https://docs.chemaxon.com/display/docs/pKa+Plugin)
- COSMOquick - a hybrid using a database of calculated quantum chemical data to predict pka values LINK(http://www.cosmologic.de/products/cosmoquick.html)
- CompuDrug pkalc - empirical solution for pka prediction (PALLAS) LINK(https://www.compudrug.com/pkalc)
- MOKA - pka prediction from Molecular Discovery LINK(https://www.moldiscovery.com/software/moka/)
- ACDLabs pka - pka prediction tool utilizing large database of experimental values LINK()
- NIEHS Opera - allows for calculation of pka values LINK(https://github.com/NIEHS/OPERA)
- MolGpka - webserver for quick pka prediction LINK(https://github.com/Xundrug/MolGpKa)
- MLmPK- Machine learning meets pKa LINK(https://github.com/czodrowskilab/Machine-learning-meets-pKa)
Quantum chemistry tools
- COSMO-RS - tool for fast computation of pka values LINK(http://www.cosmologic.de/theory/cosmo-rs.html)
- Jaguar pka - quantum chemical calculation of pka values - LINK(https://www.schrodinger.com/jaguar)
- SCM - The Amsterdam Modeling Suite contains a number of examples using empirical (cosmo-rs), semiempirical (MOPAC) and ab-initio examples for pka calculations MOPAC(https://www.scm.com/doc/MOPAC/Examples/pKa.html) COSMO-RS(https://www.scm.com/doc/Tutorials/COSMO-RS/pKa_values.html)
- MOPAC pka - currently only for oxygen containing compounds using semiempirical methods (pm6) LINK(http://www.openmopac.net/pKa_table.html)
- AquaMer - a service for preparing Gaussian and NWChem input files LINK(https://aquamer.ornl.gov/pka)
Figure showing the ChemAxon pka calculator with dissociation sites and ph-dependency curve