Improving classification of correct and incorrect protein–protein docking models by augmenting the training set

by Didier Barradas-Bautista, Ali Almajed, Romina Oliva, Panos Kalnis, Luigi Cavallo
Year: 2023 DOI: https://doi.org/10.1093/bioadv/vbad012

Extra Information

Bioinformatics Advances.

Abstract

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.