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ZENODO
Dataset . 2024
License: CC BY
Data sources: ZENODO
ZENODO
Dataset . 2024
License: CC BY
Data sources: Datacite
ZENODO
Dataset . 2024
License: CC BY
Data sources: Datacite
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Model Parameters and Test Files for T-ALPHA: A Hierarchical Transformer-Based Deep Neural Network for Protein-Ligand Binding Affinity Prediction With Uncertainty-Aware Self-Learning for Protein-Specific Alignment

Authors: Kyro, Gregory;

Model Parameters and Test Files for T-ALPHA: A Hierarchical Transformer-Based Deep Neural Network for Protein-Ligand Binding Affinity Prediction With Uncertainty-Aware Self-Learning for Protein-Specific Alignment

Abstract

This dataset contains all the model parameters and test files required for reproducing the results presented in the paper: T-ALPHA: A Hierarchical Transformer-Based Deep Neural Network for Protein-Ligand Binding Affinity Prediction with Uncertainty-Aware Self-Learning for Protein-Specific Alignment. T-ALPHA is a novel deep learning model designed to predict protein-ligand binding affinity with state-of-the-art accuracy, integrating multimodal feature representations from three distinct channels—protein, ligand, and protein-ligand complex. This dataset includes: Model Parameters: Fully trained model weights saved during the training of the T-ALPHA architecture. These parameters are essential for inference and validation of the model's performance. Test Files: Protein-ligand complex datasets used for evaluation, including CASF 2016, LP-PDBbind, BDB2020+, and protein-specific test sets for SARS-CoV-2 main protease (Mpro) and the epidermal growth factor receptor (EGFR). The data is processed and formatted for direct use with T-ALPHA. These files facilitate full reproducibility of the experiments, including evaluation benchmarks, uncertainty-aware self-learning for protein-specific alignment, and generalization performance on predicted structures.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average
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