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

Opis bibliograficzny
Główni autorzy:	Moesser, M, Klein, D, Boyles, F, Deane, C, Baxter, A, Morris, G
Format:	Internet publication
Język:	English
Wydane:	2022

Podobne zapisy

Learning from the ligand: using ligand-based features to improve binding affinity prediction
od: Boyles, F, i wsp.
Wydane: (2019)

Learning from the ligand: using ligand-based features to improve binding affinity prediction
od: Boyles, F, i wsp.
Wydane: (2019)

Protein-ligand binding affinity prediction model based on graph attention network
od: Hong Yuan, i wsp.
Wydane: (2021-10-01)

Structure-based protein–ligand interaction fingerprints for binding affinity prediction
od: Debby D. Wang, i wsp.
Wydane: (2021-01-01)

Development of a graph convolutional neural network model for efficient prediction of protein-ligand binding affinities.
od: Jeongtae Son, i wsp.
Wydane: (2021-01-01)

CurvAGN: Curvature-based Adaptive Graph Neural Networks for Predicting Protein-Ligand Binding Affinity
od: Jianqiu Wu, i wsp.
Wydane: (2023-10-01)

graphDelta: MPNN Scoring Function for the Affinity Prediction of Protein–Ligand Complexes
od: Dmitry S. Karlov, i wsp.
Wydane: (2020-03-01)

Ligand Binding Prediction Using Protein Structure Graphs and Residual Graph Attention Networks
od: Mohit Pandey, i wsp.
Wydane: (2022-08-01)

Databases of ligand-binding pockets and protein-ligand interactions
od: Kristy A. Carpenter, i wsp.
Wydane: (2024-12-01)

Ensembling methods for protein-ligand binding affinity prediction
od: Jiffriya Mohamed Abdul Cader, i wsp.
Wydane: (2024-10-01)

Prediction of protein-ligand binding affinity with deep learning
od: Yuxiao Wang, i wsp.
Wydane: (2023-01-01)

The algebraic extended atom-type graph-based model for precise ligand–receptor binding affinity prediction
od: Farjana Tasnim Mukta, i wsp.
Wydane: (2025-01-01)

Decoding the protein–ligand interactions using parallel graph neural networks
od: Carter Knutson, i wsp.
Wydane: (2022-05-01)

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

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

DeepBindGCN: Integrating Molecular Vector Representation with Graph Convolutional Neural Networks for Protein–Ligand Interaction Prediction
od: Haiping Zhang, i wsp.
Wydane: (2023-06-01)

Interformer: an interaction-aware model for protein-ligand docking and affinity prediction
od: Houtim Lai, i wsp.
Wydane: (2024-11-01)

Binding affinity prediction for protein–ligand complex using deep attention mechanism based on intermolecular interactions
od: Sangmin Seo, i wsp.
Wydane: (2021-11-01)

GraphSite: Ligand Binding Site Classification with Deep Graph Learning
od: Wentao Shi, i wsp.
Wydane: (2022-07-01)

Learning protein-ligand binding affinity with atomic environment vectors
od: Meli, R, i wsp.
Wydane: (2021)

Accurate prediction of protein–ligand interactions by combining physical energy functions and graph-neural networks
od: Yiyu Hong, i wsp.
Wydane: (2024-11-01)

DeepTGIN: a novel hybrid multimodal approach using transformers and graph isomorphism networks for protein-ligand binding affinity prediction
od: Guishen Wang, i wsp.
Wydane: (2024-12-01)

Predicting target–ligand interactions with graph convolutional networks for interpretable pharmaceutical discovery
od: Paola Ruiz Puentes, i wsp.
Wydane: (2022-05-01)

Protein–ligand binding affinity prediction with edge awareness and supervised attention
od: Yuliang Gu, i wsp.
Wydane: (2023-01-01)

Protein-ligand binding affinity prediction based on profiles of intermolecular contacts
od: Debby D. Wang, i wsp.
Wydane: (2022-01-01)

The influence of dispersive interactions on the binding affinities of ligands with an arylpiperazine moiety to the dopamine D2 receptor
od: MARIO V. ZLATOVIĆ, i wsp.
Wydane: (2009-09-01)

Discovery of high-affinity protein binding ligands--backwards.
od: Chris W Diehnelt, i wsp.
Wydane: (2010-01-01)

Learning from docked ligands: ligand-based features rescue structure-based scoring functions when trained on docked poses
od: Boyles, F, i wsp.
Wydane: (2021)

PSnpBind-ML: predicting the effect of binding site mutations on protein-ligand binding affinity
od: Ammar Ammar, i wsp.
Wydane: (2023-03-01)

Author Correction: Interformer: an interaction-aware model for protein-ligand docking and affinity prediction
od: Houtim Lai, i wsp.
Wydane: (2025-02-01)

Harnessing pre-trained models for accurate prediction of protein-ligand binding affinity
od: Jiashan Li, i wsp.
Wydane: (2025-02-01)

Hybrid Quantum Neural Network Approaches to Protein–Ligand Binding Affinity Prediction
od: Maria Avramouli, i wsp.
Wydane: (2024-07-01)

Experimental Uncertainty in Training Data for Protein-Ligand Binding Affinity Prediction Models
od: Carlos A. Hernández-Garrido, i wsp.
Wydane: (2023-12-01)

Structure-based, deep-learning models for protein-ligand binding affinity prediction
od: Debby D. Wang, i wsp.
Wydane: (2024-01-01)

DEELIG: A Deep Learning Approach to Predict Protein-Ligand Binding Affinity
od: Asad Ahmed, i wsp.
Wydane: (2021-07-01)

Bifunctional Ligands for Inhibition of Tight-Binding Protein-Protein Interactions.
od: Ivan, T, i wsp.
Wydane: (2016)

Scoring functions for protein-ligand binding affinity prediction using structure-based deep learning: a review
od: Meli, R, i wsp.
Wydane: (2022)

SMPLIP-Score: predicting ligand binding affinity from simple and interpretable on-the-fly interaction fingerprint pattern descriptors
od: Surendra Kumar, i wsp.
Wydane: (2021-03-01)

Protein-ligand binding affinity determination by the waterLOGSY method: an optimised approach considering ligand rebinding
od: Huang, R, i wsp.
Wydane: (2017)

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