SCORCH: Improving structure-based virtual screening with machine learning classifiers, data augmentation, and uncertainty estimation.
Journal:
Journal of advanced research
Published Date:
Jul 25, 2022
Abstract
INTRODUCTION: The discovery of a new drug is a costly and lengthy endeavour. The computational prediction of which small molecules can bind to a protein target can accelerate this process if the predictions are fast and accurate enough. Recent machine-learning scoring functions re-evaluate the output of molecular docking to achieve more accurate predictions. However, previous scoring functions were trained on crystalised protein-ligand complexes and datasets of decoys. The limited availability of crystal structures and biases in the decoy datasets can lower the performance of scoring functions.