ContraDRG: Automatic Partial Charge Prediction by Machine Learning

In recent years, machine learning techniques have been widely used in biomedical research to predict unseen data based on models trained on experimentally derived data. In the current study, we used machine learning algorithms to emulate computationally complex predictions in a reverse-engineering like manner and developed ContraDRG, a software that can be used to predict partial charges for small molecules based on PRODRG and ATB predictions....