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The rise of molecular simulations in fragment-based drug design (FBDD): an overview

Drug discovery today, 2020-09, Vol.25 (9), p.1693-1701

2020

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Targeting the coronavirus SARS-CoV-2: computational insights into the mechanism of action of the protease inhibitors lopinavir, ritonavir and nelfinavir

Scientific reports, 2020-12, Vol.10 (1), p.20927-20927, Article 20927

2020

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Rethinking to riluzole mechanism of action: the molecular link among protein kinase CK1δ activity, TDP-43 phosphorylation, and amyotrophic lateral sclerosis pharmacological treatment

Neural regeneration research, 2019-12, Vol.14 (12), p.2083-2085

2019

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Computational Strategies to Identify New Drug Candidates against Neuroinflammation

Current medicinal chemistry, 2022-01, Vol.29 (27), p.4756-4775

2022

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Comparing Fragment Binding Poses Prediction Using HSP90 as a Key Study: When Bound Water Makes the Difference

Molecules (Basel, Switzerland), 2020-10, Vol.25 (20), p.4651

2020

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Can We Still Trust Docking Results? An Extension of the Applicability of DockBench on PDBbind Database

International journal of molecular sciences, 2019-07, Vol.20 (14), p.3558

2019

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A Computational Workflow for the Identification of Novel Fragments Acting as Inhibitors of the Activity of Protein Kinase CK1δ

International journal of molecular sciences, 2021-09, Vol.22 (18), p.9741

2021

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Revisiting the Allosteric Regulation of Sodium Cation on the Binding of Adenosine at the Human A2A Adenosine Receptor: Insights from Supervised Molecular Dynamics (SuMD) Simulations

Molecules (Basel, Switzerland), 2019-07, Vol.24 (15), p.2752

2019

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Exploring the RNA-Recognition Mechanism Using Supervised Molecular Dynamics (SuMD) Simulations: Toward a Rational Design for Ribonucleic-Targeting Molecules?

Frontiers in chemistry, 2020-02, Vol.8, p.107-107

2020

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HT-SuMD: making molecular dynamics simulations suitable for fragment-based screening. A comparative study with NMR

Journal of enzyme inhibition and medicinal chemistry, 2021-01, Vol.36 (1), p.1-14

2021

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Deciphering the Molecular Recognition Mechanism of Multidrug Resistance Staphylococcus aureus NorA Efflux Pump Using a Supervised Molecular Dynamics Approach

International journal of molecular sciences, 2019-08, Vol.20 (16), p.4041

2019

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Shedding Light on the Molecular Recognition of Sub-Kilodalton Macrocyclic Peptides on Thrombin by Supervised Molecular Dynamics

Frontiers in molecular biosciences, 2021-08, Vol.8, p.707661-707661

2021

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New Insights into Key Determinants for Adenosine 1 Receptor Antagonists Selectivity Using Supervised Molecular Dynamics Simulations

Biomolecules (Basel, Switzerland), 2020-05, Vol.10 (5), p.732

2020

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Rethinking to riluzole mechanism of action: the molecular link among protein kinase CK1a activity, TDP-43 phosphorylation, and amyotrophic lateral sclerosis pharmacological treatment

Neural regeneration research, 2019-12, Vol.14 (12), p.2083

2019

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Comparing Fragment Binding PosesPrediction Using HSP90 as a Key Study: When Bound Water Makes the Difference

Molecules (Basel, Switzerland), 2020-10, Vol.25 (20)

2020

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Rethinking to riluzole mechanism of action: the molecular link among protein kinase CK1δ activity, TDP-43 phosphorylation, and amyotrophic lateral sclerosis pharmacological treatment

中国神经再生研究（英文版）, 2019, Vol.14 (12), p.2083-2085

2019

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Inspecting the Mechanism of Fragment Hits Binding on SARS‐CoV‐2 Mpro by Using Supervised Molecular Dynamics (SuMD) Simulations

ChemMedChem, 2021-07, Vol.16 (13), p.2075-2081

2021

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Front Cover: Inspecting the Mechanism of Fragment Hits Binding on SARS‐CoV‐2 Mpro by Using Supervised Molecular Dynamics (SuMD) Simulations (ChemMedChem 13/2021)

ChemMedChem, 2021-07, Vol.16 (13), p.1996-1996

2021

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Inspecting the Mechanism of Fragment Hits Binding on SARS-CoV-2 M pro by Using Supervised Molecular Dynamics (SuMD) Simulations

ChemMedChem, 2021-07, Vol.16 (13), p.2075-2081

2021

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Front Cover: Inspecting the Mechanism of Fragment Hits Binding on SARS‐CoV‐2 M pro by Using Supervised Molecular Dynamics (SuMD) Simulations (ChemMedChem 13/2021)

ChemMedChem, 2021-07, Vol.16 (13), p.1996-1996

2021

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Targeting Protein Kinase CK1δ with Riluzole: Could It Be One of the Possible Missing Bricks to Interpret Its Effect in the Treatment of ALS from a Molecular Point of View?

ChemMedChem, 2018-12, Vol.13 (24), p.2601-2605

2018

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Developing novel classes of protein kinase CK1δ inhibitors by fusing [1,2,4]triazole with different bicyclic heteroaromatic systems

European journal of medicinal chemistry, 2021-04, Vol.216, p.113331, Article 113331

2021

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Scaffold Repurposing of in-House Chemical Library toward the Identification of New Casein Kinase 1 δ Inhibitors

ACS medicinal chemistry letters, 2020-06, Vol.11 (6), p.1168-1174

2020

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On the mechanism of tumor cell entry of aloe‐emodin, a natural compound endowed with anticancer activity

International journal of cancer, 2021-09, Vol.149 (5), p.1129-1136

2021

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A Triazolotriazine‐Based Dual GSK‐3β/CK‐1δ Ligand as a Potential Neuroprotective Agent Presenting Two Different Mechanisms of Enzymatic Inhibition

ChemMedChem, 2019-02, Vol.14 (3), p.310-314

2019

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The rise of molecular simulations in fragment-based drug design (FBDD): an overview

Targeting the coronavirus SARS-CoV-2: computational insights into the mechanism of action of the protease inhibitors lopinavir, ritonavir and nelfinavir

Rethinking to riluzole mechanism of action: the molecular link among protein kinase CK1δ activity, TDP-43 phosphorylation, and amyotrophic lateral sclerosis pharmacological treatment

Computational Strategies to Identify New Drug Candidates against Neuroinflammation

Comparing Fragment Binding Poses Prediction Using HSP90 as a Key Study: When Bound Water Makes the Difference

Can We Still Trust Docking Results? An Extension of the Applicability of DockBench on PDBbind Database

A Computational Workflow for the Identification of Novel Fragments Acting as Inhibitors of the Activity of Protein Kinase CK1δ

Revisiting the Allosteric Regulation of Sodium Cation on the Binding of Adenosine at the Human A2A Adenosine Receptor: Insights from Supervised Molecular Dynamics (SuMD) Simulations

Exploring the RNA-Recognition Mechanism Using Supervised Molecular Dynamics (SuMD) Simulations: Toward a Rational Design for Ribonucleic-Targeting Molecules?

HT-SuMD: making molecular dynamics simulations suitable for fragment-based screening. A comparative study with NMR

Deciphering the Molecular Recognition Mechanism of Multidrug Resistance Staphylococcus aureus NorA Efflux Pump Using a Supervised Molecular Dynamics Approach

Shedding Light on the Molecular Recognition of Sub-Kilodalton Macrocyclic Peptides on Thrombin by Supervised Molecular Dynamics

New Insights into Key Determinants for Adenosine 1 Receptor Antagonists Selectivity Using Supervised Molecular Dynamics Simulations

Rethinking to riluzole mechanism of action: the molecular link among protein kinase CK1a activity, TDP-43 phosphorylation, and amyotrophic lateral sclerosis pharmacological treatment

Comparing Fragment Binding PosesPrediction Using HSP90 as a Key Study: When Bound Water Makes the Difference

Rethinking to riluzole mechanism of action: the molecular link among protein kinase CK1δ activity, TDP-43 phosphorylation, and amyotrophic lateral sclerosis pharmacological treatment

Inspecting the Mechanism of Fragment Hits Binding on SARS‐CoV‐2 Mpro by Using Supervised Molecular Dynamics (SuMD) Simulations

Front Cover: Inspecting the Mechanism of Fragment Hits Binding on SARS‐CoV‐2 Mpro by Using Supervised Molecular Dynamics (SuMD) Simulations (ChemMedChem 13/2021)

Inspecting the Mechanism of Fragment Hits Binding on SARS-CoV-2 M pro by Using Supervised Molecular Dynamics (SuMD) Simulations

Front Cover: Inspecting the Mechanism of Fragment Hits Binding on SARS‐CoV‐2 M pro by Using Supervised Molecular Dynamics (SuMD) Simulations (ChemMedChem 13/2021)

Targeting Protein Kinase CK1δ with Riluzole: Could It Be One of the Possible Missing Bricks to Interpret Its Effect in the Treatment of ALS from a Molecular Point of View?

Developing novel classes of protein kinase CK1δ inhibitors by fusing [1,2,4]triazole with different bicyclic heteroaromatic systems

Scaffold Repurposing of in-House Chemical Library toward the Identification of New Casein Kinase 1 δ Inhibitors

On the mechanism of tumor cell entry of aloe‐emodin, a natural compound endowed with anticancer activity

A Triazolotriazine‐Based Dual GSK‐3β/CK‐1δ Ligand as a Potential Neuroprotective Agent Presenting Two Different Mechanisms of Enzymatic Inhibition

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