How to use MolGpKa GUI?

1. On the xundrug.cn/molgpka website, please input a molecule (SMILES format) and then click the predict button. You can input the SMILES string directly, or you can draw a molecule through the JME molecule editor.


2. The server extracts all ionization centers on the input molecule and predicts pKa for each ionizable group by graph-convolutional neural network. The result page shows information of all ionization centers and predicted pka.


How to use MolGpKa API ?

1. The system finds suitable fragments that fit well with local protein environment and assemble new molecules. The result page shows information on newly generated analogues.


Contact

If you have any question about MolGpKa, please contact:

Changge Ji

Chicago.ji@gmail.com