From machine learning to deep learning: Advances in scoring functions for protein–ligand docking
… 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 …
(ML) … Emergence of more data-hungry deep learning (DL) approaches in recent years further …
[HTML][HTML] Scoring functions for protein-ligand binding affinity prediction using structure-based deep learning: a review
… 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, …
review structure-based scoring functions for binding affinity prediction based on deep learning, …
[HTML][HTML] Improving the virtual screening ability of target-specific scoring functions using deep learning methods
… 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 …
deep learning and chemical informatics, we believe that deep learning–based scoring functions …
Machine‐learning scoring functions for structure‐based drug lead optimization
… Against the expectations of many experts, SFs employing deep learning techniques were
not always more predictive than those based on more established machine learning …
not always more predictive than those based on more established machine learning …
Learning groupwise multivariate scoring functions using deep neural networks
… 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. …
GSFs—groupwise scoring functions. We … of learning-to-rank research using deep learning. …
A fully differentiable ligand pose optimization framework guided by deep learning and a traditional scoring function
… machine learning- or deep learning-based scoring functions (… pose and (2) the AutoDock
Vina score, is fully differentiable; thus is … conformations based on deep learning algorithms. The …
Vina score, is fully differentiable; thus is … conformations based on deep learning algorithms. The …
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 …
which directly extracts the relative position information and atomic attribute information on …
[PDF][PDF] 6dof grasp planning by optimizing a deep learning scoring function
… 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 …
… a suboptimal gripper pose to have a higher score. For grasp prediction, the learned network …
Deep learning for credit scoring: Do or don't?
… 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 …
appropriateness of deep learning algorithms for credit scoring. To this end two deep learning …
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 …
function … is one of the common deep learning models for scoring functions. This model can be …
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