Epik is a program for the prediction of the pKa values of the ionizable groups in ligands, and for the generation of the probable ionized and tautomerized structures within a given pH range. Epik rapidly and consistently predicts pKa values, employing the widely used and respected Hammett and Taft empirical equations. The values of the parameters in these equations are determined from fits to experimental data either from the literature or from Schrödinger's own development efforts. Tautomer probabilities are estimated using a database of tautomerizations derived from experiment and quantum chemical calculations. Both the ionization and tautomerization employ user-modifiable databases of parameters. Collections of probable structures are generated by iteratively tautomerizing and ionizing the base structure.
For additional documentation on the available options see the Epik documentation.
Note that the predicted pKa values are added as additional Maestro properties to the output structures.
You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.
Do you have feedback, questions, comments about NodePit, want to support this platform, or want your own nodes or workflows listed here as well? Do you think, the search results could be improved or something is missing? Then please get in touch! Alternatively, you can send us an email to firstname.lastname@example.org, follow @NodePit on Twitter, or chat on Gitter!
Please note that this is only about NodePit. We do not provide general support for KNIME — please use the KNIME forums instead.