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Structure-based drug repurposing: Traditional and advanced AI/ML-aided methods

Drug discovery today, 2022-07, Vol.27 (7), p.1847-1861

2022

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Cross-interaction of tau PET tracers with monoamine oxidase B: evidence from in silico modelling and in vivo imaging

European journal of nuclear medicine and molecular imaging, 2019-06, Vol.46 (6), p.1369-1382

2019

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Artificial intelligence in virtual screening: Models versus experiments

Drug discovery today, 2022-07, Vol.27 (7), p.1913-1923

2022

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Molecular basis for stereoselective transport of fenoterol by the organic cation transporters 1 and 2

Biochemical pharmacology, 2022-03, Vol.197, p.114871-114871, Article 114871

2022

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Role of Amyloidogenic and Non‐Amyloidogenic Protein Spaces in Neurodegenerative Diseases and their Mitigation Using Theranostic Agents

Chembiochem : a European journal of chemical biology, 2024-07, Vol.25 (13), p.e202400224-n/a

2024

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Antioxidant Berberine-Derivative Inhibits Multifaceted Amyloid Toxicity

iScience, 2020-04, Vol.23 (4), p.101005-101005, Article 101005

2020

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Different Positron Emission Tomography Tau Tracers Bind to Multiple Binding Sites on the Tau Fibril: Insight from Computational Modeling

ACS chemical neuroscience, 2018-07, Vol.9 (7), p.1757-1767

2018

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Unusual binding-site-specific photophysical properties of a benzothiazole-based optical probe in amyloid beta fibrils

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (31), p.20334-20339

2018

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Recognition of G-quadruplex topology through hybrid binding with implications in cancer theranostics

Theranostics, 2020-01, Vol.10 (23), p.10394-10414

2020

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Computational investigation of the increased virulence and pathogenesis of SARS-CoV-2 lineage B.1.1.7

Physical chemistry chemical physics : PCCP, 2022-08, Vol.24 (34), p.2371-238

2022

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Free Energy Landscape for Alpha-Helix to Beta-Sheet Interconversion in Small Amyloid Forming Peptide under Nanoconfinement

The journal of physical chemistry. B, 2018-10, Vol.122 (42), p.9654-9664

2018

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On/off-switchable LSPR nano-immunoassay for troponin-T

Scientific reports, 2017-04, Vol.7 (1), p.44027, Article 44027

2017

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Cryptic Sites in Tau Fibrils Explain the Preferential Binding of the AV-1451 PET Tracer toward Alzheimer’s Tauopathy

ACS chemical neuroscience, 2021-07, Vol.12 (13), p.2437-2447

2021

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Thiophene‐Based Dual Modulators of Aβ and Tau Aggregation

Chembiochem : a European journal of chemical biology, 2021-12, Vol.22 (23), p.3348-3357

2021

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Modeling the Structure and Absorption Spectra of Stilbazolium Merocyanine in Polar and Nonpolar Solvents Using Hybrid QM/MM Techniques

The journal of physical chemistry. B, 2010-10, Vol.114 (42), p.13349-13357

2010

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Correction: Computational investigation of the increased virulence and pathogenesis of SARS-CoV-2 lineage B.1.1.7

Physical chemistry chemical physics : PCCP, 2022-11, Vol.24 (42), p.26316-26316

2022

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Breakdown of the first hyperpolarizability/bond-length alternation parameter relationship

Proceedings of the National Academy of Sciences - PNAS, 2010-09, Vol.107 (38), p.16453-16458

2010

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Author Correction: On/off-switchable LSPR nano-immunoassay for troponin-T

Scientific reports, 2022-03, Vol.12 (1), p.3813-3813, Article 3813

2022

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Near-infrared emissive cyanine probes for selective visualization of the physiological and pathophysiological modulation of albumin levels

Journal of materials chemistry. B, Materials for biology and medicine, 2022-05, Vol.1 (19), p.3657-3666

2022

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Acetylene-sourced CVD-synthesised catalytically active graphene for electrochemical biosensing

Biosensors & bioelectronics, 2017-03, Vol.89 (Pt 1), p.496-504

2017

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Hybrid density functional theory/molecular mechanics calculations of two-photon absorption of dimethylamino nitro stilbene in solution

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (27), p.12506-12516

2011

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Relation between Nonlinear Optical Properties of Push–Pull Molecules and Metric of Charge Transfer Excitations

Journal of chemical theory and computation, 2015-09, Vol.11 (9), p.4182-4188

2015

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Toward Fully Nonempirical Simulations of Optical Band Shapes of Molecules in Solution: A Case Study of Heterocyclic Ketoimine Difluoroborates

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-05, Vol.119 (21), p.5145-5152

2015

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Organosulfur/Selenium‐Based Highly Fluorogenic Molecular Probes for Live‐Cell Nucleolus Imaging

Chemistry, an Asian journal, 2022-04, Vol.17 (7), p.e202101281-n/a

2022

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The Culprit Is in the Cave: The Core Sites Explain the Binding Profiles of Amyloid-Specific Tracers

The journal of physical chemistry letters, 2016-09, Vol.7 (17), p.3313-3321

2016

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Structure-based drug repurposing: Traditional and advanced AI/ML-aided methods

Cross-interaction of tau PET tracers with monoamine oxidase B: evidence from in silico modelling and in vivo imaging

Artificial intelligence in virtual screening: Models versus experiments

Molecular basis for stereoselective transport of fenoterol by the organic cation transporters 1 and 2

Role of Amyloidogenic and Non‐Amyloidogenic Protein Spaces in Neurodegenerative Diseases and their Mitigation Using Theranostic Agents

Antioxidant Berberine-Derivative Inhibits Multifaceted Amyloid Toxicity

Different Positron Emission Tomography Tau Tracers Bind to Multiple Binding Sites on the Tau Fibril: Insight from Computational Modeling

Unusual binding-site-specific photophysical properties of a benzothiazole-based optical probe in amyloid beta fibrils

Recognition of G-quadruplex topology through hybrid binding with implications in cancer theranostics

Computational investigation of the increased virulence and pathogenesis of SARS-CoV-2 lineage B.1.1.7

Free Energy Landscape for Alpha-Helix to Beta-Sheet Interconversion in Small Amyloid Forming Peptide under Nanoconfinement

On/off-switchable LSPR nano-immunoassay for troponin-T

Cryptic Sites in Tau Fibrils Explain the Preferential Binding of the AV-1451 PET Tracer toward Alzheimer’s Tauopathy

Thiophene‐Based Dual Modulators of Aβ and Tau Aggregation

Modeling the Structure and Absorption Spectra of Stilbazolium Merocyanine in Polar and Nonpolar Solvents Using Hybrid QM/MM Techniques

Correction: Computational investigation of the increased virulence and pathogenesis of SARS-CoV-2 lineage B.1.1.7

Breakdown of the first hyperpolarizability/bond-length alternation parameter relationship

Author Correction: On/off-switchable LSPR nano-immunoassay for troponin-T

Near-infrared emissive cyanine probes for selective visualization of the physiological and pathophysiological modulation of albumin levels

Acetylene-sourced CVD-synthesised catalytically active graphene for electrochemical biosensing

Hybrid density functional theory/molecular mechanics calculations of two-photon absorption of dimethylamino nitro stilbene in solution

Relation between Nonlinear Optical Properties of Push–Pull Molecules and Metric of Charge Transfer Excitations

Toward Fully Nonempirical Simulations of Optical Band Shapes of Molecules in Solution: A Case Study of Heterocyclic Ketoimine Difluoroborates

Organosulfur/Selenium‐Based Highly Fluorogenic Molecular Probes for Live‐Cell Nucleolus Imaging

The Culprit Is in the Cave: The Core Sites Explain the Binding Profiles of Amyloid-Specific Tracers

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