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

Λεπτομέρειες βιβλιογραφικής εγγραφής
Κύριοι συγγραφείς:	Moesser, M, Klein, D, Boyles, F, Deane, C, Baxter, A, Morris, G
Μορφή:	Internet publication
Γλώσσα:	English
Έκδοση:	2022

Παρόμοια τεκμήρια

Learning from the ligand: using ligand-based features to improve binding affinity prediction
ανά: Boyles, F, κ.ά.
Έκδοση: (2019)

Learning from the ligand: using ligand-based features to improve binding affinity prediction
ανά: Boyles, F, κ.ά.
Έκδοση: (2019)

Development of a graph convolutional neural network model for efficient prediction of protein-ligand binding affinities.
ανά: Jeongtae Son, κ.ά.
Έκδοση: (2021-01-01)

CurvAGN: Curvature-based Adaptive Graph Neural Networks for Predicting Protein-Ligand Binding Affinity
ανά: Jianqiu Wu, κ.ά.
Έκδοση: (2023-10-01)

graphDelta: MPNN Scoring Function for the Affinity Prediction of Protein–Ligand Complexes
ανά: Dmitry S. Karlov, κ.ά.
Έκδοση: (2020-03-01)

Ligand Binding Prediction Using Protein Structure Graphs and Residual Graph Attention Networks
ανά: Mohit Pandey, κ.ά.
Έκδοση: (2022-08-01)

Databases of ligand-binding pockets and protein-ligand interactions
ανά: Kristy A. Carpenter, κ.ά.
Έκδοση: (2024-12-01)

Ensembling methods for protein-ligand binding affinity prediction
ανά: Jiffriya Mohamed Abdul Cader, κ.ά.
Έκδοση: (2024-10-01)

Prediction of protein-ligand binding affinity with deep learning
ανά: Yuxiao Wang, κ.ά.
Έκδοση: (2023-01-01)

The algebraic extended atom-type graph-based model for precise ligand–receptor binding affinity prediction
ανά: Farjana Tasnim Mukta, κ.ά.
Έκδοση: (2025-01-01)

Decoding the protein–ligand interactions using parallel graph neural networks
ανά: Carter Knutson, κ.ά.
Έκδοση: (2022-05-01)

DeepBindGCN: Integrating Molecular Vector Representation with Graph Convolutional Neural Networks for Protein–Ligand Interaction Prediction
ανά: Haiping Zhang, κ.ά.
Έκδοση: (2023-06-01)

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

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

Interformer: an interaction-aware model for protein-ligand docking and affinity prediction
ανά: Houtim Lai, κ.ά.
Έκδοση: (2024-11-01)

Binding affinity prediction for protein–ligand complex using deep attention mechanism based on intermolecular interactions
ανά: Sangmin Seo, κ.ά.
Έκδοση: (2021-11-01)

Learning protein-ligand binding affinity with atomic environment vectors
ανά: Meli, R, κ.ά.
Έκδοση: (2021)

GraphSite: Ligand Binding Site Classification with Deep Graph Learning
ανά: Wentao Shi, κ.ά.
Έκδοση: (2022-07-01)

Accurate prediction of protein–ligand interactions by combining physical energy functions and graph-neural networks
ανά: Yiyu Hong, κ.ά.
Έκδοση: (2024-11-01)

DeepTGIN: a novel hybrid multimodal approach using transformers and graph isomorphism networks for protein-ligand binding affinity prediction
ανά: Guishen Wang, κ.ά.
Έκδοση: (2024-12-01)

Predicting target–ligand interactions with graph convolutional networks for interpretable pharmaceutical discovery
ανά: Paola Ruiz Puentes, κ.ά.
Έκδοση: (2022-05-01)

Protein–ligand binding affinity prediction with edge awareness and supervised attention
ανά: Yuliang Gu, κ.ά.
Έκδοση: (2023-01-01)

Protein-ligand binding affinity prediction based on profiles of intermolecular contacts
ανά: Debby D. Wang, κ.ά.
Έκδοση: (2022-01-01)

Discovery of high-affinity protein binding ligands--backwards.
ανά: Chris W Diehnelt, κ.ά.
Έκδοση: (2010-01-01)

PSnpBind-ML: predicting the effect of binding site mutations on protein-ligand binding affinity
ανά: Ammar Ammar, κ.ά.
Έκδοση: (2023-03-01)

Learning from docked ligands: ligand-based features rescue structure-based scoring functions when trained on docked poses
ανά: Boyles, F, κ.ά.
Έκδοση: (2021)

Author Correction: Interformer: an interaction-aware model for protein-ligand docking and affinity prediction
ανά: Houtim Lai, κ.ά.
Έκδοση: (2025-02-01)

Harnessing pre-trained models for accurate prediction of protein-ligand binding affinity
ανά: Jiashan Li, κ.ά.
Έκδοση: (2025-02-01)

Hybrid Quantum Neural Network Approaches to Protein–Ligand Binding Affinity Prediction
ανά: Maria Avramouli, κ.ά.
Έκδοση: (2024-07-01)

Experimental Uncertainty in Training Data for Protein-Ligand Binding Affinity Prediction Models
ανά: Carlos A. Hernández-Garrido, κ.ά.
Έκδοση: (2023-12-01)

Structure-based, deep-learning models for protein-ligand binding affinity prediction
ανά: Debby D. Wang, κ.ά.
Έκδοση: (2024-01-01)

Bifunctional Ligands for Inhibition of Tight-Binding Protein-Protein Interactions.
ανά: Ivan, T, κ.ά.
Έκδοση: (2016)

Scoring functions for protein-ligand binding affinity prediction using structure-based deep learning: a review
ανά: Meli, R, κ.ά.
Έκδοση: (2022)

Protein-ligand binding affinity determination by the waterLOGSY method: an optimised approach considering ligand rebinding
ανά: Huang, R, κ.ά.
Έκδοση: (2017)

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

Protein-ligand binding affinity prediction using multi-instance learning with docking structures
ανά: Hyojin Kim, κ.ά.
Έκδοση: (2025-01-01)

Scoring Functions for Protein-Ligand Binding Affinity Prediction Using Structure-based Deep Learning: A Review
ανά: Rocco Meli, κ.ά.
Έκδοση: (2022-06-01)

The Quantum Nature of Drug-Receptor Interactions: Deuteration Changes Binding Affinities for Histamine Receptor Ligands.
ανά: Mojca Kržan, κ.ά.
Έκδοση: (2016-01-01)

Accurate Estimation of Ligand Binding Affinity Changes upon Protein Mutation
ανά: Matteo Aldeghi, κ.ά.
Έκδοση: (2018-12-01)

Competitive interactions of ligands and macromolecular crowders with maltose binding protein.
ανά: Andrew C Miklos, κ.ά.
Έκδοση: (2013-01-01)