Protein-ligand interaction graphs: Learning from ligand-shaped 3D interaction graphs to improve binding affinity prediction

Protein-ligand interaction graphs: Learning from ligand-shaped 3D interaction graphs to improve binding affinity prediction

Podrobná bibliografie
Hlavní autoři:	Moesser, M, Klein, D, Boyles, F, Deane, C, Baxter, A, Morris, G
Médium:	Internet publication
Jazyk:	English
Vydáno:	2022

Podobné jednotky

Learning from the ligand: using ligand-based features to improve binding affinity prediction
Autor: Boyles, F, a další
Vydáno: (2019)

Learning from the ligand: using ligand-based features to improve binding affinity prediction
Autor: Boyles, F, a další
Vydáno: (2019)

Protein-ligand binding affinity prediction model based on graph attention network
Autor: Hong Yuan, a další
Vydáno: (2021-10-01)

Structure-based protein–ligand interaction fingerprints for binding affinity prediction
Autor: Debby D. Wang, a další
Vydáno: (2021-01-01)

Development of a graph convolutional neural network model for efficient prediction of protein-ligand binding affinities.
Autor: Jeongtae Son, a další
Vydáno: (2021-01-01)

CurvAGN: Curvature-based Adaptive Graph Neural Networks for Predicting Protein-Ligand Binding Affinity
Autor: Jianqiu Wu, a další
Vydáno: (2023-10-01)

graphDelta: MPNN Scoring Function for the Affinity Prediction of Protein–Ligand Complexes
Autor: Dmitry S. Karlov, a další
Vydáno: (2020-03-01)

Ligand Binding Prediction Using Protein Structure Graphs and Residual Graph Attention Networks
Autor: Mohit Pandey, a další
Vydáno: (2022-08-01)

Databases of ligand-binding pockets and protein-ligand interactions
Autor: Kristy A. Carpenter, a další
Vydáno: (2024-12-01)

Ensembling methods for protein-ligand binding affinity prediction
Autor: Jiffriya Mohamed Abdul Cader, a další
Vydáno: (2024-10-01)

Prediction of protein-ligand binding affinity with deep learning
Autor: Yuxiao Wang, a další
Vydáno: (2023-01-01)

The algebraic extended atom-type graph-based model for precise ligand–receptor binding affinity prediction
Autor: Farjana Tasnim Mukta, a další
Vydáno: (2025-01-01)

Decoding the protein–ligand interactions using parallel graph neural networks
Autor: Carter Knutson, a další
Vydáno: (2022-05-01)

Improving structure-based protein-ligand affinity prediction by graph representation learning and ensemble learning.
Autor: Jia Guo
Vydáno: (2024-01-01)

Improving structure-based protein-ligand affinity prediction by graph representation learning and ensemble learning
Autor: Jia Guo
Vydáno: (2024-01-01)

DeepBindGCN: Integrating Molecular Vector Representation with Graph Convolutional Neural Networks for Protein–Ligand Interaction Prediction
Autor: Haiping Zhang, a další
Vydáno: (2023-06-01)

Interformer: an interaction-aware model for protein-ligand docking and affinity prediction
Autor: Houtim Lai, a další
Vydáno: (2024-11-01)

Binding affinity prediction for protein–ligand complex using deep attention mechanism based on intermolecular interactions
Autor: Sangmin Seo, a další
Vydáno: (2021-11-01)

GraphSite: Ligand Binding Site Classification with Deep Graph Learning
Autor: Wentao Shi, a další
Vydáno: (2022-07-01)

Learning protein-ligand binding affinity with atomic environment vectors
Autor: Meli, R, a další
Vydáno: (2021)

Accurate prediction of protein–ligand interactions by combining physical energy functions and graph-neural networks
Autor: Yiyu Hong, a další
Vydáno: (2024-11-01)

DeepTGIN: a novel hybrid multimodal approach using transformers and graph isomorphism networks for protein-ligand binding affinity prediction
Autor: Guishen Wang, a další
Vydáno: (2024-12-01)

Predicting target–ligand interactions with graph convolutional networks for interpretable pharmaceutical discovery
Autor: Paola Ruiz Puentes, a další
Vydáno: (2022-05-01)

Protein–ligand binding affinity prediction with edge awareness and supervised attention
Autor: Yuliang Gu, a další
Vydáno: (2023-01-01)

Protein-ligand binding affinity prediction based on profiles of intermolecular contacts
Autor: Debby D. Wang, a další
Vydáno: (2022-01-01)

The influence of dispersive interactions on the binding affinities of ligands with an arylpiperazine moiety to the dopamine D2 receptor
Autor: MARIO V. ZLATOVIĆ, a další
Vydáno: (2009-09-01)

Discovery of high-affinity protein binding ligands--backwards.
Autor: Chris W Diehnelt, a další
Vydáno: (2010-01-01)

Learning from docked ligands: ligand-based features rescue structure-based scoring functions when trained on docked poses
Autor: Boyles, F, a další
Vydáno: (2021)

PSnpBind-ML: predicting the effect of binding site mutations on protein-ligand binding affinity
Autor: Ammar Ammar, a další
Vydáno: (2023-03-01)

Author Correction: Interformer: an interaction-aware model for protein-ligand docking and affinity prediction
Autor: Houtim Lai, a další
Vydáno: (2025-02-01)

Harnessing pre-trained models for accurate prediction of protein-ligand binding affinity
Autor: Jiashan Li, a další
Vydáno: (2025-02-01)

Hybrid Quantum Neural Network Approaches to Protein–Ligand Binding Affinity Prediction
Autor: Maria Avramouli, a další
Vydáno: (2024-07-01)

Experimental Uncertainty in Training Data for Protein-Ligand Binding Affinity Prediction Models
Autor: Carlos A. Hernández-Garrido, a další
Vydáno: (2023-12-01)

Structure-based, deep-learning models for protein-ligand binding affinity prediction
Autor: Debby D. Wang, a další
Vydáno: (2024-01-01)

DEELIG: A Deep Learning Approach to Predict Protein-Ligand Binding Affinity
Autor: Asad Ahmed, a další
Vydáno: (2021-07-01)

Bifunctional Ligands for Inhibition of Tight-Binding Protein-Protein Interactions.
Autor: Ivan, T, a další
Vydáno: (2016)

Scoring functions for protein-ligand binding affinity prediction using structure-based deep learning: a review
Autor: Meli, R, a další
Vydáno: (2022)

SMPLIP-Score: predicting ligand binding affinity from simple and interpretable on-the-fly interaction fingerprint pattern descriptors
Autor: Surendra Kumar, a další
Vydáno: (2021-03-01)

Protein-ligand binding affinity determination by the waterLOGSY method: an optimised approach considering ligand rebinding
Autor: Huang, R, a další
Vydáno: (2017)

On the prediction of protein-ligand structural complexes and binding affinities by hybrid statistical scoring function
Autor: Oon, Yu Yang
Vydáno: (2023)