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A Deep-Learning Approach toward Rational Molecular Docking Protocol Selection
oleh: José Jiménez-Luna, Alberto Cuzzolin, Giovanni Bolcato, Mattia Sturlese, Stefano Moro
| Format: | Article |
|---|---|
| Diterbitkan: | MDPI AG 2020-05-01 |
Deskripsi
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.