Open-source QSAR models for pKa prediction using multiple machine learning approaches.

Kamel Mansouri Neal F CarielloAlexandru KorotcovValery TkachenkoChristopher M Grulke Catherine S SprankleDavid AllenWarren M CaseyNicole C Kleinstreuer Antony J Williams

Published in: Journal of cheminformatics (2019)

This work provides multiple QSAR models to predict the strongest acidic and strongest basic pKas of chemicals, built using publicly available data, and provided as free and open-source software on GitHub.

Keyphrases

molecular docking
machine learning
molecular dynamics
big data
structure activity relationship
electronic health record
artificial intelligence
data analysis
ionic liquid
molecular dynamics simulations