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

Bibliografiske detaljer
Main Authors:	Moesser, M, Klein, D, Boyles, F, Deane, C, Baxter, A, Morris, G
Format:	Internet publication
Sprog:	English
Udgivet:	2022

Lignende værker

Learning from the ligand: using ligand-based features to improve binding affinity prediction
af: Boyles, F, et al.
Udgivet: (2019)

Learning from the ligand: using ligand-based features to improve binding affinity prediction
af: Boyles, F, et al.
Udgivet: (2019)

Development of a graph convolutional neural network model for efficient prediction of protein-ligand binding affinities.
af: Jeongtae Son, et al.
Udgivet: (2021-01-01)

CurvAGN: Curvature-based Adaptive Graph Neural Networks for Predicting Protein-Ligand Binding Affinity
af: Jianqiu Wu, et al.
Udgivet: (2023-10-01)

graphDelta: MPNN Scoring Function for the Affinity Prediction of Protein–Ligand Complexes
af: Dmitry S. Karlov, et al.
Udgivet: (2020-03-01)

Ligand Binding Prediction Using Protein Structure Graphs and Residual Graph Attention Networks
af: Mohit Pandey, et al.
Udgivet: (2022-08-01)

Databases of ligand-binding pockets and protein-ligand interactions
af: Kristy A. Carpenter, et al.
Udgivet: (2024-12-01)

Ensembling methods for protein-ligand binding affinity prediction
af: Jiffriya Mohamed Abdul Cader, et al.
Udgivet: (2024-10-01)

Prediction of protein-ligand binding affinity with deep learning
af: Yuxiao Wang, et al.
Udgivet: (2023-01-01)

The algebraic extended atom-type graph-based model for precise ligand–receptor binding affinity prediction
af: Farjana Tasnim Mukta, et al.
Udgivet: (2025-01-01)

Decoding the protein–ligand interactions using parallel graph neural networks
af: Carter Knutson, et al.
Udgivet: (2022-05-01)

DeepBindGCN: Integrating Molecular Vector Representation with Graph Convolutional Neural Networks for Protein–Ligand Interaction Prediction
af: Haiping Zhang, et al.
Udgivet: (2023-06-01)

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

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

Interformer: an interaction-aware model for protein-ligand docking and affinity prediction
af: Houtim Lai, et al.
Udgivet: (2024-11-01)

Binding affinity prediction for protein–ligand complex using deep attention mechanism based on intermolecular interactions
af: Sangmin Seo, et al.
Udgivet: (2021-11-01)

Learning protein-ligand binding affinity with atomic environment vectors
af: Meli, R, et al.
Udgivet: (2021)

GraphSite: Ligand Binding Site Classification with Deep Graph Learning
af: Wentao Shi, et al.
Udgivet: (2022-07-01)

Accurate prediction of protein–ligand interactions by combining physical energy functions and graph-neural networks
af: Yiyu Hong, et al.
Udgivet: (2024-11-01)

DeepTGIN: a novel hybrid multimodal approach using transformers and graph isomorphism networks for protein-ligand binding affinity prediction
af: Guishen Wang, et al.
Udgivet: (2024-12-01)

Predicting target–ligand interactions with graph convolutional networks for interpretable pharmaceutical discovery
af: Paola Ruiz Puentes, et al.
Udgivet: (2022-05-01)

Protein–ligand binding affinity prediction with edge awareness and supervised attention
af: Yuliang Gu, et al.
Udgivet: (2023-01-01)

Protein-ligand binding affinity prediction based on profiles of intermolecular contacts
af: Debby D. Wang, et al.
Udgivet: (2022-01-01)

Discovery of high-affinity protein binding ligands--backwards.
af: Chris W Diehnelt, et al.
Udgivet: (2010-01-01)

PSnpBind-ML: predicting the effect of binding site mutations on protein-ligand binding affinity
af: Ammar Ammar, et al.
Udgivet: (2023-03-01)

Learning from docked ligands: ligand-based features rescue structure-based scoring functions when trained on docked poses
af: Boyles, F, et al.
Udgivet: (2021)

Author Correction: Interformer: an interaction-aware model for protein-ligand docking and affinity prediction
af: Houtim Lai, et al.
Udgivet: (2025-02-01)

Harnessing pre-trained models for accurate prediction of protein-ligand binding affinity
af: Jiashan Li, et al.
Udgivet: (2025-02-01)

Hybrid Quantum Neural Network Approaches to Protein–Ligand Binding Affinity Prediction
af: Maria Avramouli, et al.
Udgivet: (2024-07-01)

Experimental Uncertainty in Training Data for Protein-Ligand Binding Affinity Prediction Models
af: Carlos A. Hernández-Garrido, et al.
Udgivet: (2023-12-01)

Structure-based, deep-learning models for protein-ligand binding affinity prediction
af: Debby D. Wang, et al.
Udgivet: (2024-01-01)

Bifunctional Ligands for Inhibition of Tight-Binding Protein-Protein Interactions.
af: Ivan, T, et al.
Udgivet: (2016)

Scoring functions for protein-ligand binding affinity prediction using structure-based deep learning: a review
af: Meli, R, et al.
Udgivet: (2022)

Protein-ligand binding affinity determination by the waterLOGSY method: an optimised approach considering ligand rebinding
af: Huang, R, et al.
Udgivet: (2017)

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

Protein-ligand binding affinity prediction using multi-instance learning with docking structures
af: Hyojin Kim, et al.
Udgivet: (2025-01-01)

Scoring Functions for Protein-Ligand Binding Affinity Prediction Using Structure-based Deep Learning: A Review
af: Rocco Meli, et al.
Udgivet: (2022-06-01)

The Quantum Nature of Drug-Receptor Interactions: Deuteration Changes Binding Affinities for Histamine Receptor Ligands.
af: Mojca Kržan, et al.
Udgivet: (2016-01-01)

Accurate Estimation of Ligand Binding Affinity Changes upon Protein Mutation
af: Matteo Aldeghi, et al.
Udgivet: (2018-12-01)

Competitive interactions of ligands and macromolecular crowders with maltose binding protein.
af: Andrew C Miklos, et al.
Udgivet: (2013-01-01)