Cargando…

Neural networks prediction of the protein-ligand binding affinity with circular fingerprints

BACKGROUND: Protein-ligand binding affinity is of significant importance in structure-based drug design. Recently, the development of machine learning techniques has provided an efficient and accurate way to predict binding affinity. However, the prediction performance largely depends on how molecul...

Descripción completa

Detalles Bibliográficos
Autores principales:	Yin, Zuode, Song, Wei, Li, Baiyi, Wang, Fengfei, Xie, Liangxu, Xu, Xiaojun
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	IOS Press 2023
Materias:	Research Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10200229/ https://www.ncbi.nlm.nih.gov/pubmed/37066944 http://dx.doi.org/10.3233/THC-236042

Ejemplares similares

cRNAsp12 Web Server for the Prediction of Circular RNA Secondary Structures and Stabilities
por: Wang, Fengfei, et al.
Publicado: (2023)

Structure-based protein–ligand interaction fingerprints for binding affinity prediction
por: Wang, Debby D., et al.
Publicado: (2021)

SE-OnionNet: A Convolution Neural Network for Protein–Ligand Binding Affinity Prediction
por: Wang, Shudong, et al.
Publicado: (2021)

Improvement of Prediction Performance With Conjoint Molecular Fingerprint in Deep Learning
por: Xie, Liangxu, et al.
Publicado: (2020)

GraphscoreDTA: optimized graph neural network for protein–ligand binding affinity prediction
por: Wang, Kaili, et al.
Publicado: (2023)

Development of a protein–ligand extended connectivity (PLEC) fingerprint and its application for binding affinity predictions
por: Wójcikowski, Maciej, et al.
Publicado: (2019)

Development of a graph convolutional neural network model for efficient prediction of protein-ligand binding affinities
por: Son, Jeongtae, et al.
Publicado: (2021)

CurvAGN: Curvature-based Adaptive Graph Neural Networks for Predicting Protein-Ligand Binding Affinity
por: Wu, Jianqiu, et al.
Publicado: (2023)

SMPLIP-Score: predicting ligand binding affinity from simple and interpretable on-the-fly interaction fingerprint pattern descriptors
por: Kumar, Surendra, et al.
Publicado: (2021)

A Cascade Graph Convolutional Network for Predicting Protein–Ligand Binding Affinity
por: Shen, Huimin, et al.
Publicado: (2021)

AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks
por: Kwon, Yongbeom, et al.
Publicado: (2020)

CoDock-Ligand: combined template-based docking and CNN-based scoring in ligand binding prediction
por: Pang, Mingwei, et al.
Publicado: (2023)

OnionNet: a Multiple-Layer Intermolecular-Contact-Based Convolutional Neural Network for Protein–Ligand Binding Affinity Prediction
por: Zheng, Liangzhen, et al.
Publicado: (2019)

A New Hybrid Neural Network Deep Learning Method for Protein–Ligand Binding Affinity Prediction and De Novo Drug Design
por: Limbu, Sarita, et al.
Publicado: (2022)

Binding affinity predictions with hybrid quantum-classical convolutional neural networks
por: Domingo, L., et al.
Publicado: (2023)

Protein-ligand binding affinity prediction based on profiles of intermolecular contacts
por: Wang, Debby D., et al.
Publicado: (2022)

Protein–ligand binding affinity prediction with edge awareness and supervised attention
por: Gu, Yuliang, et al.
Publicado: (2022)

Protein–ligand binding affinity prediction exploiting sequence constituent homology
por: Abdel-Rehim, Abbi, et al.
Publicado: (2023)

CSConv2d: A 2-D Structural Convolution Neural Network with a Channel and Spatial Attention Mechanism for Protein-Ligand Binding Affinity Prediction
por: Wang, Xun, et al.
Publicado: (2021)

PSnpBind-ML: predicting the effect of binding site mutations on protein-ligand binding affinity
por: Ammar, Ammar, et al.
Publicado: (2023)

Evaluating point-prediction uncertainties in neural networks for protein-ligand binding prediction
por: Fan, Ya Ju, et al.
Publicado: (2023)

OnionNet-2: A Convolutional Neural Network Model for Predicting Protein-Ligand Binding Affinity Based on Residue-Atom Contacting Shells
por: Wang, Zechen, et al.
Publicado: (2021)

Deep Convolutional Neural Network for Nasopharyngeal Carcinoma Discrimination on MRI by Comparison of Hierarchical and Simple Layered Convolutional Neural Networks
por: Ji, Li, et al.
Publicado: (2022)

Predicting protein-ligand binding residues with deep convolutional neural networks
por: Cui, Yifeng, et al.
Publicado: (2019)

Applied machine learning for predicting the lanthanide-ligand binding affinities
por: Chaube, Suryanaman, et al.
Publicado: (2020)

Information theory based scoring function for predicting protein-ligand binding affinity
por: Kulharia, Mahesh
Publicado: (2008)

DEELIG: A Deep Learning Approach to Predict Protein-Ligand Binding Affinity
por: Ahmed, Asad, et al.
Publicado: (2021)

Discovery of High-Affinity Protein Binding Ligands – Backwards
por: Diehnelt, Chris W., et al.
Publicado: (2010)

Simulating protein–ligand binding with neural network potentials
por: Lahey, Shae-Lynn J., et al.
Publicado: (2020)

Prediction of drug–target binding affinity using similarity-based convolutional neural network
por: Shim, Jooyong, et al.
Publicado: (2021)

The Impact of Data on Structure-Based Binding Affinity Predictions Using Deep Neural Networks
por: Libouban, Pierre-Yves, et al.
Publicado: (2023)

Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation
por: Lenselink, Eelke B., et al.
Publicado: (2016)

Ligand Binding and Circular Permutation Modify Residue Interaction Network in DHFR
por: Hu, Zengjian, et al.
Publicado: (2007)

Development and evaluation of a deep learning model for protein–ligand binding affinity prediction
por: Stepniewska-Dziubinska, Marta M, et al.
Publicado: (2018)

An Analysis of Proteochemometric and Conformal Prediction Machine Learning Protein-Ligand Binding Affinity Models
por: Parks, Conor, et al.
Publicado: (2020)

Prediction of protein–ligand binding affinity from sequencing data with interpretable machine learning
por: Rube, H. Tomas, et al.
Publicado: (2022)

Regulation of protein-ligand binding affinity by hydrogen bond pairing
por: Chen, Deliang, et al.
Publicado: (2016)

Learning protein-ligand binding affinity with atomic environment vectors
por: Meli, Rocco, et al.
Publicado: (2021)

Determination of intracellular protein–ligand binding affinity by competition binding in-cell NMR
por: Luchinat, Enrico, et al.
Publicado: (2021)

BgN-Score and BsN-Score: Bagging and boosting based ensemble neural networks scoring functions for accurate binding affinity prediction of protein-ligand complexes
por: Ashtawy, Hossam M, et al.
Publicado: (2015)

Cannot write session to /tmp/vufind_sessions/sess_huohkm1ckrdn6rtc033ro85d2g