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Machine-Learning-Guided Cocrystal Prediction Based on Large Data Base

Crystal growth & design, 2020-10, Vol.20 (10), p.6610-6621

2020

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A hybrid framework for improving uncertainty quantification in deep learning-based QSAR regression modeling

Journal of cheminformatics, 2021-09, Vol.13 (1), p.69-69, Article 69

2021

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Highly accurate carbohydrate-binding site prediction with DeepGlycanSite

Nature communications, 2024-06, Vol.15 (1), p.5163-13

2024

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Mechanical Stress and the Induction of Lung Fibrosis via the Midkine Signaling Pathway

American journal of respiratory and critical care medicine, 2015-08, Vol.192 (3), p.315-323

2015

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The Wnt Signaling Pathway Effector TCF7L2 Controls Gut and Brain Proglucagon Gene Expression and Glucose Homeostasis

Diabetes (New York, N.Y.), 2013-03, Vol.62 (3), p.789-800

2013

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Facing small and biased data dilemma in drug discovery with enhanced federated learning approaches

Science China. Life sciences, 2022-03, Vol.65 (3), p.529-539

2022

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Improving the Virtual Screening Ability of Target-Specific Scoring Functions Using Deep Learning Methods

Frontiers in pharmacology, 2019-08, Vol.10, p.924-924

2019

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Blood–brain barrier penetration prediction enhanced by uncertainty estimation

Journal of cheminformatics, 2022-07, Vol.14 (1), p.44-44, Article 44

2022

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Cocrystal Prediction of Bexarotene by Graph Convolution Network and Bioavailability Improvement

Pharmaceutics, 2022-10, Vol.14 (10), p.2198

2022

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Drug target inference by mining transcriptional data using a novel graph convolutional network framework

Protein & cell, 2022-04, Vol.13 (4), p.281-301

2022

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Bioactivity Prediction Based on Matched Molecular Pair and Matched Molecular Series Methods

Current pharmaceutical design, 2020-01, Vol.26 (33), p.4195-4205

2020

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LogD7.4 prediction enhanced by transferring knowledge from chromatographic retention time, microscopic pKa and logP

Journal of cheminformatics, 2023-09, Vol.15 (1), p.76-76, Article 76

2023

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Tora3D: an autoregressive torsion angle prediction model for molecular 3D conformation generation

Journal of cheminformatics, 2023-06, Vol.15 (1), p.57-57, Article 57

2023

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Whole Genome Sequence of Multiple Myeloma-Prone C57BL/KaLwRij Mouse Strain Suggests the Origin of Disease Involves Multiple Cell Types

PloS one, 2015-05, Vol.10 (5), p.e0127828-e0127828

2015

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The Bcl-2 Family Protein Inhibitor, ABT-737, Has Substantial Antimyeloma Activity and Shows Synergistic Effect with Dexamethasone and Melphalan

Clinical cancer research, 2007-01, Vol.13 (2), p.621-629

2007

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α3(V) Collagen is critical for glucose homeostasis in mice due to effects in pancreatic islets and peripheral tissues

The Journal of clinical investigation, 2011-02, Vol.121 (2), p.769-783

2011

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TransformerCPI: improving compound-protein interaction prediction by sequence-based deep learning with self-attention mechanism and label reversal experiments

Bioinformatics (Oxford, England), 2020-08, Vol.36 (16), p.4406-4414

2020

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Pushing the Boundaries of Molecular Representation for Drug Discovery with the Graph Attention Mechanism

Journal of medicinal chemistry, 2020-08, Vol.63 (16), p.8749-8760

2020

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HACS1 signaling adaptor protein recognizes a motif in the paired immunoglobulin receptor B cytoplasmic domain

Communications biology, 2020-11, Vol.3 (1), p.672-672, Article 672

2020

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High-performance epoxy vitrimer with superior self-healing, shape-memory, flame retardancy, and antibacterial properties based on multifunctional curing agent

Composites. Part B, Engineering, 2022-08, Vol.242, p.110109, Article 110109

2022

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Graph neural network approaches for drug-target interactions

Current opinion in structural biology, 2022-04, Vol.73, p.102327-102327, Article 102327

2022

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Insulin treatment and high-fat diet feeding reduces the expression of three Tcf genes in rodent pancreas

Journal of endocrinology, 2010-10, Vol.207 (1), p.77-86

2010

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Uncertainty quantification: Can we trust artificial intelligence in drug discovery?

iScience, 2022-08, Vol.25 (8), p.104814, Article 104814

2022

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Drug repurposing against breast cancer by integrating drug-exposure expression profiles and drug-drug links based on graph neural network

Bioinformatics (Oxford, England), 2021-09, Vol.37 (18), p.2930-2937

2021

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Deep Learning Enhancing Kinome-Wide Polypharmacology Profiling: Model Construction and Experiment Validation

Journal of medicinal chemistry, 2020-08, Vol.63 (16), p.8723-8737

2020

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Machine-Learning-Guided Cocrystal Prediction Based on Large Data Base

A hybrid framework for improving uncertainty quantification in deep learning-based QSAR regression modeling

Highly accurate carbohydrate-binding site prediction with DeepGlycanSite

Mechanical Stress and the Induction of Lung Fibrosis via the Midkine Signaling Pathway

The Wnt Signaling Pathway Effector TCF7L2 Controls Gut and Brain Proglucagon Gene Expression and Glucose Homeostasis

Facing small and biased data dilemma in drug discovery with enhanced federated learning approaches

Improving the Virtual Screening Ability of Target-Specific Scoring Functions Using Deep Learning Methods

Blood–brain barrier penetration prediction enhanced by uncertainty estimation

Cocrystal Prediction of Bexarotene by Graph Convolution Network and Bioavailability Improvement

Drug target inference by mining transcriptional data using a novel graph convolutional network framework

Bioactivity Prediction Based on Matched Molecular Pair and Matched Molecular Series Methods

LogD7.4 prediction enhanced by transferring knowledge from chromatographic retention time, microscopic pKa and logP

Tora3D: an autoregressive torsion angle prediction model for molecular 3D conformation generation

Whole Genome Sequence of Multiple Myeloma-Prone C57BL/KaLwRij Mouse Strain Suggests the Origin of Disease Involves Multiple Cell Types

The Bcl-2 Family Protein Inhibitor, ABT-737, Has Substantial Antimyeloma Activity and Shows Synergistic Effect with Dexamethasone and Melphalan

α3(V) Collagen is critical for glucose homeostasis in mice due to effects in pancreatic islets and peripheral tissues

TransformerCPI: improving compound-protein interaction prediction by sequence-based deep learning with self-attention mechanism and label reversal experiments

Pushing the Boundaries of Molecular Representation for Drug Discovery with the Graph Attention Mechanism

HACS1 signaling adaptor protein recognizes a motif in the paired immunoglobulin receptor B cytoplasmic domain

High-performance epoxy vitrimer with superior self-healing, shape-memory, flame retardancy, and antibacterial properties based on multifunctional curing agent

Graph neural network approaches for drug-target interactions

Insulin treatment and high-fat diet feeding reduces the expression of three Tcf genes in rodent pancreas

Uncertainty quantification: Can we trust artificial intelligence in drug discovery?

Drug repurposing against breast cancer by integrating drug-exposure expression profiles and drug-drug links based on graph neural network

Deep Learning Enhancing Kinome-Wide Polypharmacology Profiling: Model Construction and Experiment Validation

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