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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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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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A Deep-Learning Approach toward Rational Molecular Docking Protocol Selection

Molecules (Basel, Switzerland), 2020-05, Vol.25 (11), p.2487

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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Drugging the Undruggable Trypanosoma brucei Monothiol Glutaredoxin 1

Molecules (Basel, Switzerland), 2023-01, Vol.28 (3), p.1276

2023

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Re-Exploring the Ability of Common Docking Programs to Correctly Reproduce the Binding Modes of Non-Covalent Inhibitors of SARS-CoV-2 Protease Mpro

Pharmaceuticals (Basel, Switzerland), 2022-01, Vol.15 (2), p.180

2022

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Ribose and Non-Ribose A2A Adenosine Receptor Agonists: Do They Share the Same Receptor Recognition Mechanism?

Biomedicines, 2022-02, Vol.10 (2), p.515

2022

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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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On the Value of Using 3D Shape and Electrostatic Similarities in Deep Generative Methods

Journal of chemical information and modeling, 2022-03, Vol.62 (6), p.1388-1398

2022

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Re-Exploring the Ability of Common Docking Programs to Correctly Reproduce the Binding Modes of Non-Covalent Inhibitors of SARS-CoV-2 Protease M pro

Pharmaceuticals (Basel, Switzerland), 2022-02, Vol.15 (2)

2022

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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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Drugging the Undruggable ITrypanosoma brucei/I Monothiol Glutaredoxin 1

Molecules (Basel, Switzerland), 2023-01, Vol.28 (3)

2023

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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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Are Two Riboses Better Than One? The Case of the Recognition and Activation of Adenosine Receptors

ChemMedChem, 2023-07, Vol.18 (14), p.e202300109-n/a

2023

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Front Cover: Are Two Riboses Better Than One? The Case of the Recognition and Activation of Adenosine Receptors (ChemMedChem 14/2023)

ChemMedChem, 2023-07, Vol.18 (14), p.n/a

2023

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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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Towards Multitargeted Ligands as Pain Therapeutics: Dual Ligands of the Ca v α2δ-1 Subunit of Voltage-Gated Calcium Channel and the μ-Opioid Receptor

ChemMedChem, 2024-05, Vol.19 (10), p.e202300473

2024

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[1,2,4]Triazolo[1,5-c]pyrimidines as Tools to Investigate A3 Adenosine Receptors in Cancer Cell Lines

ChemMedChem, 2023-11, Vol.18 (21), p.e202300299-e202300299

2023

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[1,2,4]Triazolo[1,5-c]pyrimidines as Tools to Investigate A 3 Adenosine Receptors in Cancer Cell Lines

ChemMedChem, 2023-11, Vol.18 (21), p.e202300299

2023

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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

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

A Deep-Learning Approach toward Rational Molecular Docking Protocol Selection

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

Drugging the Undruggable Trypanosoma brucei Monothiol Glutaredoxin 1

Re-Exploring the Ability of Common Docking Programs to Correctly Reproduce the Binding Modes of Non-Covalent Inhibitors of SARS-CoV-2 Protease Mpro

Ribose and Non-Ribose A2A Adenosine Receptor Agonists: Do They Share the Same Receptor Recognition Mechanism?

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

On the Value of Using 3D Shape and Electrostatic Similarities in Deep Generative Methods

Re-Exploring the Ability of Common Docking Programs to Correctly Reproduce the Binding Modes of Non-Covalent Inhibitors of SARS-CoV-2 Protease M pro

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

Drugging the Undruggable ITrypanosoma brucei/I Monothiol Glutaredoxin 1

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

Are Two Riboses Better Than One? The Case of the Recognition and Activation of Adenosine Receptors

Front Cover: Are Two Riboses Better Than One? The Case of the Recognition and Activation of Adenosine Receptors (ChemMedChem 14/2023)

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)

Towards Multitargeted Ligands as Pain Therapeutics: Dual Ligands of the Ca v α2δ-1 Subunit of Voltage-Gated Calcium Channel and the μ-Opioid Receptor

[1,2,4]Triazolo[1,5-c]pyrimidines as Tools to Investigate A3 Adenosine Receptors in Cancer Cell Lines

[1,2,4]Triazolo[1,5-c]pyrimidines as Tools to Investigate A 3 Adenosine Receptors in Cancer Cell Lines

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