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Effects of All-Atom Molecular Mechanics Force Fields on Amyloid Peptide Assembly: The Case of Aβ16–22 Dimer

Journal of chemical theory and computation, 2019-02, Vol.15 (2), p.1440-1452

2019

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ARPC5 acts as a potential prognostic biomarker that is associated with cell proliferation, migration and immune infiltrate in gliomas

BMC cancer, 2023-10, Vol.23 (1), p.1-937, Article 937

2023

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In Silico Screening of Natural Flavonoids against 3-Chymotrypsin-like Protease of SARS-CoV-2 Using Machine Learning and Molecular Modeling

Molecules (Basel, Switzerland), 2023-12, Vol.28 (24), p.8034

2023

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Aicardi-Goutières syndrome-associated mutation at ADAR1 gene locus activates innate immune response in mouse brain

Journal of neuroinflammation, 2021-07, Vol.18 (1), p.169-169, Article 169

2021

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Entecavir as a P2X7R antagonist ameliorates platelet activation and thrombus formation

Journal of pharmacological sciences, 2020-09, Vol.144 (1), p.43-51

2020

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Fast, Accurate, and Reliable Protocols for Routine Calculations of Protein–Ligand Binding Affinities in Drug Design Projects Using AMBER GPU-TI with ff14SB/GAFF

ACS omega, 2020-03, Vol.5 (9), p.4611-4619

2020

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Incorporating structural similarity into a scoring function to enhance the prediction of binding affinities

Journal of cheminformatics, 2021-02, Vol.13 (1), p.11-11, Article 11

2021

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Geometry Optimization Algorithms in Conjunction with the Machine Learning Potential ANI-2x Facilitate the Structure-Based Virtual Screening and Binding Mode Prediction

Biomolecules (Basel, Switzerland), 2024-05, Vol.14 (6), p.648

2024

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Prediction of Drug–Drug Interactions Between Opioids and Overdosed Benzodiazepines Using Physiologically Based Pharmacokinetic (PBPK) Modeling and Simulation

Drugs in R&D, 2019-09, Vol.19 (3), p.297-305

2019

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Predicting anti-SARS-CoV-2 activities of chemical compounds using machine learning models

Artificial intelligence chemistry, 2023-12, Vol.1 (2), p.100029, Article 100029

2023

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How Well Does the Extended Linear Interaction Energy Method Perform in Accurate Binding Free Energy Calculations?

Journal of chemical information and modeling, 2020-12, Vol.60 (12), p.6624-6633

2020

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Comparison and summary of in silico prediction tools for CYP450-mediated drug metabolism

Drug discovery today, 2023-10, Vol.28 (10), p.103728-103728, Article 103728

2023

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In silico binding profile characterization of SARS-CoV-2 spike protein and its mutants bound to human ACE2 receptor

Briefings in bioinformatics, 2021-11, Vol.22 (6)

2021

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Applications of ML/DL Overcoming Current Challenges in Structure-Based Drug Design

Ji, Beihong

2023

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Machine learning on ligand-residue interaction profiles to significantly improve binding affinity prediction

Briefings in bioinformatics, 2021-09, Vol.22 (5)

2021

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In silico binding affinity prediction for metabotropic glutamate receptors using both endpoint free energy methods and a machine learning-based scoring function

Physical chemistry chemical physics : PCCP, 2022-08, Vol.24 (30), p.18291-18305

2022

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binding affinity prediction for metabotropic glutamate receptors using both endpoint free energy methods and a machine learning-based scoring function

Physical chemistry chemical physics : PCCP, 2022-08, Vol.24 (3), p.18291-1835

2022

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A multiple-step screening protocol to identify allosteric inhibitors of Spike-hACE2 binding

Physical chemistry chemical physics : PCCP, 2022-02, Vol.24 (7), p.435-4316

2022

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A multiple-step in silico screening protocol to identify allosteric inhibitors of Spike-hACE2 binding

Physical chemistry chemical physics : PCCP, 2022-02, Vol.24 (7), p.4305-4316

2022

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The nucleoside analog 4'-fluorouridine suppresses the replication of multiple enteroviruses by targeting 3D polymerase

Antimicrobial agents and chemotherapy, 2024-04, p.e0005424-e0005424

2024

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Phosphorylation at Ser289 Enhances the Oligomerization of Tau Repeat R2

Journal of chemical information and modeling, 2023-02, Vol.63 (4), p.1351-1361

2023

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Discovery of Potent and Selective CB2 Agonists Utilizing a Function-Based Computational Screening Protocol

ACS chemical neuroscience, 2023-11, Vol.14 (21), p.3941-3958

2023

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Advanced Hierarchical Computational Modeling‐Based Rational Development of Platinum (II) Nanocomplex to Improve Lung Cancer Therapy

Advanced functional materials, 2024-09

2024

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New application of in silico methods in identifying mechanisms of action and key components of anti-cancer herbal formulation YIV-906 (PHY906)

Physical chemistry chemical physics : PCCP, 2019-11, Vol.21 (42), p.23501-23513

2019

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Introducing Virtual Oligomerization Inhibition to Identify Potent Inhibitors of Aβ Oligomerization

Journal of chemical theory and computation, 2020-06, Vol.16 (6), p.3920-3935

2020

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Effects of All-Atom Molecular Mechanics Force Fields on Amyloid Peptide Assembly: The Case of Aβ16–22 Dimer

ARPC5 acts as a potential prognostic biomarker that is associated with cell proliferation, migration and immune infiltrate in gliomas

In Silico Screening of Natural Flavonoids against 3-Chymotrypsin-like Protease of SARS-CoV-2 Using Machine Learning and Molecular Modeling

Aicardi-Goutières syndrome-associated mutation at ADAR1 gene locus activates innate immune response in mouse brain

Entecavir as a P2X7R antagonist ameliorates platelet activation and thrombus formation

Fast, Accurate, and Reliable Protocols for Routine Calculations of Protein–Ligand Binding Affinities in Drug Design Projects Using AMBER GPU-TI with ff14SB/GAFF

Incorporating structural similarity into a scoring function to enhance the prediction of binding affinities

Geometry Optimization Algorithms in Conjunction with the Machine Learning Potential ANI-2x Facilitate the Structure-Based Virtual Screening and Binding Mode Prediction

Prediction of Drug–Drug Interactions Between Opioids and Overdosed Benzodiazepines Using Physiologically Based Pharmacokinetic (PBPK) Modeling and Simulation

Predicting anti-SARS-CoV-2 activities of chemical compounds using machine learning models

How Well Does the Extended Linear Interaction Energy Method Perform in Accurate Binding Free Energy Calculations?

Comparison and summary of in silico prediction tools for CYP450-mediated drug metabolism

In silico binding profile characterization of SARS-CoV-2 spike protein and its mutants bound to human ACE2 receptor

Applications of ML/DL Overcoming Current Challenges in Structure-Based Drug Design

Machine learning on ligand-residue interaction profiles to significantly improve binding affinity prediction

In silico binding affinity prediction for metabotropic glutamate receptors using both endpoint free energy methods and a machine learning-based scoring function

binding affinity prediction for metabotropic glutamate receptors using both endpoint free energy methods and a machine learning-based scoring function

A multiple-step screening protocol to identify allosteric inhibitors of Spike-hACE2 binding

A multiple-step in silico screening protocol to identify allosteric inhibitors of Spike-hACE2 binding

The nucleoside analog 4'-fluorouridine suppresses the replication of multiple enteroviruses by targeting 3D polymerase

Phosphorylation at Ser289 Enhances the Oligomerization of Tau Repeat R2

Discovery of Potent and Selective CB2 Agonists Utilizing a Function-Based Computational Screening Protocol

Advanced Hierarchical Computational Modeling‐Based Rational Development of Platinum (II) Nanocomplex to Improve Lung Cancer Therapy

New application of in silico methods in identifying mechanisms of action and key components of anti-cancer herbal formulation YIV-906 (PHY906)

Introducing Virtual Oligomerization Inhibition to Identify Potent Inhibitors of Aβ Oligomerization

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