Motivation: Protein-protein interactions drive many relevant biological events, such as infection, replication, and recognition. To control or engineer such events, we need to access the molecular details of the interaction provided by experimental 3D structures. However, such experiments take time and are expensive; moreover, the current technology cannot keep up with the high discovery rate of new interactions. Computational modeling, like protein-protein docking, can help to fill this gap by generating docking poses. Protein-protein docking generally consists of two parts, sampling and scoring. The sampling is an exhaustive search of the tridimensional space. The caveat of the sampling is that it generates a large number of incorrect poses, producing a highly unbalanced dataset. This limits the utility of the data to train machine learning classifiers. Results: Using weak supervision, we developed a data augmentation method that we named hAIkal. Using hAIkal, we increased the labeled training data to train several algorithms. We trained and obtained different classifiers; the best classifier has 81% accuracy and 0.51 MCC on the test set, surpassing the state-of-the-art scoring functions.
Bibliographical noteKAUST Repository Item: Exported on 2023-02-08
Acknowledgements: DBB was supported by funding from the AI Initiative at KAUST. LC and PK thanks the Supercomputing Laboratory at the King Abdullah University of Science and Technology (KAUST) for technical support and access to the Shaheen facilities.