World Wide Web

Process (computing)

Theoretical computer science

The Internet

Biochemistry

Data mining

Computer science

Drug discovery

Graph

chEMBL

Artificial intelligence

Web server

Chemistry

Programming language

Deep learning

Convolutional neural network

Machine learning

Journal of Chemical Information and Modeling

pKa is an important property in the lead optimization process since the charge state of a molecule in physiologic pH plays a critical role in its biological activity, solubility, membrane permeability, metabolism, and toxicity. Accurate and fast estimation of small molecule pKa is vital during the drug discovery process. We present MolGpKa, a web server for pKa prediction using a graph-convolutional neural network model. The model works by learning pKa related chemical patterns automatically and building reliable predictors with learned features. ACD/pKa data for 1.6 million compounds from the ChEMBL database was used for model training. We found that the performance of the model is better than machine learning models built with human-engineered fingerprints. Detailed analysis shows that the substitution effect on pKa is well learned by the model. MolGpKa is a handy tool for the rapid estimation of pKa during the ligand design process. The MolGpKa server is freely available to researchers and can be accessed at https://xundrug.cn/molgpka.

MolGpka: A Web Server for Small Molecule p<i>K</i><sub>a</sub> Prediction Using a Graph-Convolutional Neural Network

MolGpka: A Web Server for Small Molecule pKa Prediction Using a Graph-Convolutional Neural Network

MolGpka: A Web Server for Small Molecule pK_a Prediction Using a Graph-Convolutional Neural Network