From machine learning to deep learning: Advances in scoring functions for protein–ligand docking

C Shen, J Ding, Z Wang, D Cao… - Wiley Interdisciplinary …, 2020 - Wiley Online Library
… on the reliability of scoring functions (SFs). With the rapid development of machine learning
(ML) … Emergence of more data-hungry deep learning (DL) approaches in recent years further …

Scoring functions for protein-ligand binding affinity prediction using structure-based deep learning: a review

R Meli, GM Morris, PC Biggin - Frontiers in bioinformatics, 2022 - frontiersin.org
… than classical scoring functions when applied within their applicability domain. Here we
review structure-based scoring functions for binding affinity prediction based on deep learning, …

Improving the virtual screening ability of target-specific scoring functions using deep learning methods

D Wang, C Cui, X Ding, Z Xiong, M Zheng… - Frontiers in …, 2019 - frontiersin.org
… In this work, we proposed a deep learning–based model named … deeper integration of
deep learning and chemical informatics, we believe that deep learning–based scoring functions

A fully differentiable ligand pose optimization framework guided by deep learning and a traditional scoring function

Z Wang, L Zheng, S Wang, M Lin, Z Wang… - Briefings in …, 2023 - academic.oup.com
… The recently reported machine learning- or deep learning-based scoring functions (SFs)
have shown exciting performance in predicting protein–ligand binding affinities with fruitful …

Learning groupwise multivariate scoring functions using deep neural networks

Q Ai, X Wang, S Bruch, N Golbandi… - Proceedings of the …, 2019 - dl.acm.org
… for multivariate scoring functions, in which the relevance score of a … to this framework as
GSFs—groupwise scoring functions. We … of learning-to-rank research using deep learning. …

[PDF][PDF] 6dof grasp planning by optimizing a deep learning scoring function

Y Zhou, K Hauser - … : Science and systems (RSS) workshop on …, 2017 - motion.cs.illinois.edu
… Then, we present a deep learning architecture to predict a grasp quality score from a depth
… a suboptimal gripper pose to have a higher score. For grasp prediction, the learned network …

Deep scoring neural network replacing the scoring function components to improve the performance of structure-based molecular docking

L Yang, G Yang, X Chen, Q Yang, X Yao… - ACS chemical …, 2021 - ACS Publications
… Here, we propose a virtual screening method based on deep learning, called Deep Scoring,
which directly extracts the relative position information and atomic attribute information on …

An overview of scoring functions used for protein–ligand interactions in molecular docking

J Li, A Fu, L Zhang - Interdisciplinary Sciences: Computational Life …, 2019 - Springer
Deep Learning (DL) Compared with the scoring functions discussed above, the DL scoring
function … is one of the common deep learning models for scoring functions. This model can be …

Deep learning for credit scoring: Do or don't?

BR Gunnarsson, S Vanden Broucke, B Baesens… - European Journal of …, 2021 - Elsevier
… in the credit scoring literature. The main motivation for this research is to consider the
appropriateness of deep learning algorithms for credit scoring. To this end two deep learning

Comparative assessment of scoring functions: the CASF-2016 update

M Su, Q Yang, Y Du, G Feng, Z Liu, Y Li… - Journal of chemical …, 2018 - ACS Publications
… A panel of 25 scoring functions are tested on CASF-2016 as a demonstration. Our results …
of current scoring functions is more promising in terms of docking power than scoring, ranking, …