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High-Throughput Screening: today’s biochemical and cell-based approaches

Drug discovery today, 2020-10, Vol.25 (10), p.1807-1821

2020

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Engineering Zeolites for Catalytic Cracking to Light Olefins

ACS catalysis, 2017-10, Vol.7 (10), p.6542-6566

2017

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Enzyme-modified electrodes for biosensors and biofuel cells

Materials horizons, 2019-08, Vol.6 (7), p.1336-1358

2019

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Perturbation Theory–Machine Learning Study of Zeolite Materials Desilication

Journal of chemical information and modeling, 2018-12, Vol.58 (12), p.2414-2419

2018

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Exploring Tau Fibril-Disaggregating and Antioxidating Molecules Binding to Membrane-Bound Amyloid Oligomers Using Machine Learning-Enhanced Docking and Molecular Dynamics

Molecules (Basel, Switzerland), 2024-06, Vol.29 (12), p.2818

2024

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SCORCH: Improving structure-based virtual screening with machine learning classifiers, data augmentation, and uncertainty estimation

Journal of advanced research, 2023-04, Vol.46, p.135-147

2023

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Electrodeposition of Cobalt Oxides on Carbon Nanotubes for Sensitive Bromhexine Sensing

Molecules (Basel, Switzerland), 2022-06, Vol.27 (13), p.4078

2022

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Ligand-based discovery of coronavirus main protease inhibitors using MACAW molecular embeddings

Journal of enzyme inhibition and medicinal chemistry, 2023-01, Vol.38 (1), p.24-35

2023

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Development of a Sensitive Self-Powered Glucose Biosensor Based on an Enzymatic Biofuel Cell

Biosensors (Basel), 2021-01, Vol.11 (1), p.16

2021

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Paracetamol Sensing with a Pencil Lead Electrode Modified with Carbon Nanotubes and Polyvinylpyrrolidone

Chemosensors, 2020-12, Vol.8 (4), p.133

2020

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Structural and chemical heterogeneities of primary hyperoxaluria kidney stones from pediatric patients

Journal of pediatric urology, 2021-04, Vol.17 (2), p.214.e1-214.e11

2021

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Enhancing Glucose Biosensing with Graphene Oxide and Ferrocene-Modified Linear Poly(ethylenimine)

Biosensors (Basel), 2024-04, Vol.14 (4), p.161

2024

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Influences of Chemical Functionalities on Crystal Structures and Electrochemical Properties of Dihydro-benzoxazine Dimer Derivatives

Crystals (Basel), 2021-08, Vol.11 (8), p.979

2021

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Design of drug-like hepsin inhibitors against prostate cancer and kidney stones

Acta pharmaceutica Sinica. B, 2020-07, Vol.10 (7), p.1309-1320

2020

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Zeolites and Metal-Organic Frameworks : From Lab to Industry

1, 2018

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Combining DELs and machine learning for toxicology prediction

Drug discovery today, 2022-11, Vol.27 (11), p.103351-103351, Article 103351

2022

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Natural hydrogen in the energy transition: Fundamentals, promise, and enigmas

Renewable & sustainable energy reviews, 2024-01, Vol.189, p.113888, Article 113888

2024

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Converting olefins to propene: Ethene to propene and olefin cracking

Catalysis reviews. Science and engineering, 2018-04, Vol.60 (2), p.278-335

2018

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Serine proteases: how did chemists tease out their catalytic mechanism?

ChemTexts (Cham), 2019-12, Vol.5 (4), p.1-7, Article 19

2019

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Evidence of new Ni-O-K catalytic sites with superior stability for methane dry reforming

Applied catalysis. B, Environmental, 2022-06, Vol.307, p.121148, Article 121148

2022

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Solving the Competitive Binding Equilibria between Many Ligands: Application to High-Throughput Screening and Affinity Optimization

Analytical chemistry (Washington), 2020-09, Vol.92 (18), p.12630-12638

2020

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Abstract 2360 Identifying Neuroprotective Small Molecules Targeting Membrane-Bound Tau Oligomers with Physics and Machine Learning-based Models

The Journal of biological chemistry, 2024-03, Vol.300 (3), p.106132, Article 106132

2024

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AutoDock-SS: AutoDock for Multiconformational Ligand-Based Virtual Screening

Journal of chemical information and modeling, 2024-05, Vol.64 (9), p.3779-3789

2024

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Voltammetric Determination of Gallic Acid with a Glassy Carbon Electrode modified with Reduced Graphene Oxide

International journal of electrochemical science, 2020-08, Vol.15 (8), p.7214-7227

2020

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Targeting anti-aggregation and anti-oxidation of amyloid deposits for therapeutic intervention of Alzheimer’s using machine learning-enhanced molecular docking

Biophysical journal, 2024-02, Vol.123 (3), p.416a-416a

2024

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High-Throughput Screening: today’s biochemical and cell-based approaches

Engineering Zeolites for Catalytic Cracking to Light Olefins

Enzyme-modified electrodes for biosensors and biofuel cells

Perturbation Theory–Machine Learning Study of Zeolite Materials Desilication

Exploring Tau Fibril-Disaggregating and Antioxidating Molecules Binding to Membrane-Bound Amyloid Oligomers Using Machine Learning-Enhanced Docking and Molecular Dynamics

SCORCH: Improving structure-based virtual screening with machine learning classifiers, data augmentation, and uncertainty estimation

Electrodeposition of Cobalt Oxides on Carbon Nanotubes for Sensitive Bromhexine Sensing

Ligand-based discovery of coronavirus main protease inhibitors using MACAW molecular embeddings

Development of a Sensitive Self-Powered Glucose Biosensor Based on an Enzymatic Biofuel Cell

Paracetamol Sensing with a Pencil Lead Electrode Modified with Carbon Nanotubes and Polyvinylpyrrolidone

Structural and chemical heterogeneities of primary hyperoxaluria kidney stones from pediatric patients

Enhancing Glucose Biosensing with Graphene Oxide and Ferrocene-Modified Linear Poly(ethylenimine)

Influences of Chemical Functionalities on Crystal Structures and Electrochemical Properties of Dihydro-benzoxazine Dimer Derivatives

Design of drug-like hepsin inhibitors against prostate cancer and kidney stones

Zeolites and Metal-Organic Frameworks : From Lab to Industry

Combining DELs and machine learning for toxicology prediction

Natural hydrogen in the energy transition: Fundamentals, promise, and enigmas

Converting olefins to propene: Ethene to propene and olefin cracking

Serine proteases: how did chemists tease out their catalytic mechanism?

Evidence of new Ni-O-K catalytic sites with superior stability for methane dry reforming

Solving the Competitive Binding Equilibria between Many Ligands: Application to High-Throughput Screening and Affinity Optimization

Abstract 2360 Identifying Neuroprotective Small Molecules Targeting Membrane-Bound Tau Oligomers with Physics and Machine Learning-based Models

AutoDock-SS: AutoDock for Multiconformational Ligand-Based Virtual Screening

Voltammetric Determination of Gallic Acid with a Glassy Carbon Electrode modified with Reduced Graphene Oxide

Targeting anti-aggregation and anti-oxidation of amyloid deposits for therapeutic intervention of Alzheimer’s using machine learning-enhanced molecular docking

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