Binding affinity prediction for protein–ligand complex using deep attention mechanism based on intermolecular interactions
Background Accurate prediction of protein–ligand binding affinity is important for lowering
the overall cost of drug discovery in structure-based drug design. For accurate predictions …
the overall cost of drug discovery in structure-based drug design. For accurate predictions …
CAPLA: improved prediction of protein–ligand binding affinity by a deep learning approach based on a cross-attention mechanism
Motivation Accurate and rapid prediction of protein–ligand binding affinity is a great
challenge currently encountered in drug discovery. Recent advances have manifested a …
challenge currently encountered in drug discovery. Recent advances have manifested a …
[HTML][HTML] Scoring functions for protein-ligand binding affinity prediction using structure-based deep learning: A review
The rapid and accurate in silico prediction of protein-ligand binding free energies or binding
affinities has the potential to transform drug discovery. In recent years, several deep learning …
affinities has the potential to transform drug discovery. In recent years, several deep learning …
AK-score: accurate protein-ligand binding affinity prediction using an ensemble of 3D-convolutional neural networks
Accurate prediction of the binding affinity of a protein-ligand complex is essential for efficient
and successful rational drug design. Therefore, many binding affinity prediction methods …
and successful rational drug design. Therefore, many binding affinity prediction methods …
DeepDTAF: a deep learning method to predict protein–ligand binding affinity
Biomolecular recognition between ligand and protein plays an essential role in drug
discovery and development. However, it is extremely time and resource consuming to …
discovery and development. However, it is extremely time and resource consuming to …
DLSSAffinity: protein–ligand binding affinity prediction via a deep learning model
H Wang, H Liu, S Ning, C Zeng, Y Zhao - Physical Chemistry Chemical …, 2022 - pubs.rsc.org
Evaluating the protein–ligand binding affinity is a substantial part of the computer-aided drug
discovery process. Most of the proposed computational methods predict protein–ligand …
discovery process. Most of the proposed computational methods predict protein–ligand …
SE-OnionNet: a convolution neural network for protein–ligand binding affinity prediction
S Wang, D Liu, M Ding, Z Du, Y Zhong, T Song… - Frontiers in …, 2021 - frontiersin.org
Deep learning methods, which can predict the binding affinity of a drug–target protein
interaction, reduce the time and cost of drug discovery. In this study, we propose a novel …
interaction, reduce the time and cost of drug discovery. In this study, we propose a novel …
MGPLI: exploring multigranular representations for protein–ligand interaction prediction
Motivation The capability to predict the potential drug binding affinity against a protein target
has always been a fundamental challenge in silico drug discovery. The traditional …
has always been a fundamental challenge in silico drug discovery. The traditional …
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
Accurate prediction of protein–ligand interactions can greatly promote drug development.
Recently, a number of deep-learning-based methods have been proposed to predict protein …
Recently, a number of deep-learning-based methods have been proposed to predict protein …
CSConv2d: a 2-D structural convolution neural network with a channel and spatial attention mechanism for protein-ligand binding affinity prediction
X Wang, D Liu, J Zhu, A Rodriguez-Paton, T Song - Biomolecules, 2021 - mdpi.com
The binding affinity of small molecules to receptor proteins is essential to drug discovery and
drug repositioning. Chemical methods are often time-consuming and costly, and models for …
drug repositioning. Chemical methods are often time-consuming and costly, and models for …