Skip to Main content Skip to Navigation
Journal articles

Machine-learning scoring functions to improve structure-based binding affinity prediction and virtual screening

Abstract : Docking tools to predict whether and how a small molecule binds to a target can be applied if a structural model of such target is available. The reliability of docking depends, however, on the accuracy of the adopted scoring function (SF). Despite intense research over the years, improving the accuracy of SFs for structure-based binding affinity prediction or virtual screening has proven to be a challenging task for any class of method. New SFs based on modern machine-learning regression models, which do not impose a predetermined functional form and thus are able to exploit effectively much larger amounts of experimental data, have recently been introduced. These machine-learning SFs have been shown to outperform a wide range of classical SFs at both binding affinity prediction and virtual screening. The emerging picture from these studies is that the classical approach of using linear regression with a small number of expert-selected structural features can be strongly improved by a machine-learning approach based on nonlinear regression allied with comprehensive data-driven feature selection. Furthermore, the performance of classical SFs does not grow with larger training datasets and hence this performance gap is expected to widen as more training data becomes available in the future. Other topics covered in this review include predicting the reliability of a SF on a particular target class, generating synthetic data to improve predictive performance and modeling guidelines for SF development.
Document type :
Journal articles
Complete list of metadata

Cited literature [108 references]  Display  Hide  Download
Contributor : Administrateur HAL AMU Connect in order to contact the contributor
Submitted on : Monday, May 7, 2018 - 2:06:29 PM
Last modification on : Tuesday, October 19, 2021 - 10:59:15 PM
Long-term archiving on: : Monday, September 24, 2018 - 12:34:54 PM


Publication funded by an institution


Distributed under a Creative Commons Attribution 4.0 International License




Qurrat Ul Ain, Antoniya Aleksandrova, Florian D Roessler, Pedro J Ballester. Machine-learning scoring functions to improve structure-based binding affinity prediction and virtual screening. Wiley Interdisciplinary Reviews: Computational Molecular Science, Wiley, 2015, 5 (6), pp.405 - 424. ⟨10.1002/wcms.1225⟩. ⟨hal-01787236⟩



Record views


Files downloads