A deep-learning approach toward rational molecular docking protocol selection

J Jiménez-Luna, A Cuzzolin, G Bolcato, M Sturlese… - Molecules, 2020 - mdpi.com
J Jiménez-Luna, A Cuzzolin, G Bolcato, M Sturlese, S Moro
Molecules, 2020mdpi.com
While a plethora of different protein–ligand docking protocols have been developed over the
past twenty years, their performances greatly depend on the provided input protein–ligand
pair. In this study, we developed a machine-learning model that uses a combination of
convolutional and fully connected neural networks for the task of predicting the performance
of several popular docking protocols given a protein structure and a small compound. We
also rigorously evaluated the performance of our model using a widely available database …
While a plethora of different protein–ligand docking protocols have been developed over the past twenty years, their performances greatly depend on the provided input protein–ligand pair. In this study, we developed a machine-learning model that uses a combination of convolutional and fully connected neural networks for the task of predicting the performance of several popular docking protocols given a protein structure and a small compound. We also rigorously evaluated the performance of our model using a widely available database of protein–ligand complexes and different types of data splits. We further open-source all code related to this study so that potential users can make informed selections on which protocol is best suited for their particular protein–ligand pair.
MDPI
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