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Bridging Molecular Docking to Molecular Dynamics in Exploring Ligand-Protein Recognition Process: An Overview

Frontiers in pharmacology, 2018-08, Vol.9, p.923-923

2018

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Past, Present, and Future Perspectives on Computer-Aided Drug Design Methodologies

Molecules (Basel, Switzerland), 2023-05, Vol.28 (9), p.3906

2023

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Ciprofloxacin and levofloxacin attenuate microglia inflammatory response via TLR4/NF-kB pathway

Journal of neuroinflammation, 2019-07, Vol.16 (1), p.148-148, Article 148

2019

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Lessons Learnt from COVID-19: Computational Strategies for Facing Present and Future Pandemics

International journal of molecular sciences, 2023-02, Vol.24 (5), p.4401

2023

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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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Medicinal chemistry and the molecular operating environment (MOE): application of QSAR and molecular docking to drug discovery

Current topics in medicinal chemistry, 2008-12, Vol.8 (18), p.1555-1572

2008

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Correction: Bassani, D.; Moro, S. Past, Present, and Future Perspectives on Computer-Aided Drug Design Methodologies. Molecules 2023, 28 , 3906

Molecules (Basel, Switzerland), 2023-07, Vol.28 (13), p.5223

2023

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Promising Targets and Strategies to Control Neuroinflammation (Part II)

Current medicinal chemistry, 2022-08, Vol.29 (28), p.4779-4779

2022

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Promising Targets and Strategies to Control Neuroinflammation (Part I)

Current medicinal chemistry, 2022-01, Vol.29 (27), p.4630-4630

2022

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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, Article 20927

2020

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Supervised Molecular Dynamics (SuMD) Insights into the mechanism of action of SARS-CoV-2 main protease inhibitor PF-07321332

Journal of enzyme inhibition and medicinal chemistry, 2021-01, Vol.36 (1), p.1646-1649

2021

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Exploring Protein-Peptide Recognition Pathways Using a Supervised Molecular Dynamics Approach

Structure (London), 2017-04, Vol.25 (4), p.655-662.e2

2017

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Targeting the I7L Protease: A Rational Design for Anti-Monkeypox Drugs?

International journal of molecular sciences, 2023-04, Vol.24 (8), p.7119

2023

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From the Wuhan-Hu-1 strain to the XD and XE variants: is targeting the SARS-CoV-2 spike protein still a pharmaceutically relevant option against COVID-19?

Journal of enzyme inhibition and medicinal chemistry, 2022-12, Vol.37 (1), p.1704-1714

2022

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In silico evaluation of the interaction between ACE2 and SARS-CoV-2 Spike protein in a hyperglycemic environment

Scientific reports, 2021-11, Vol.11 (1), p.22860-8, Article 22860

2021

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Thermal Titration Molecular Dynamics (TTMD): Not Your Usual Post-Docking Refinement

International journal of molecular sciences, 2023-02, Vol.24 (4), p.3596

2023

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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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Discovery of the 3-Amino-1,2,4-triazine-Based Library as Selective PDK1 Inhibitors with Therapeutic Potential in Highly Aggressive Pancreatic Ductal Adenocarcinoma

International journal of molecular sciences, 2023-02, Vol.24 (4), p.3679

2023

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Bat coronaviruses related to SARS-CoV-2: what about their 3CL proteases (MPro)?

Journal of enzyme inhibition and medicinal chemistry, 2022-12, Vol.37 (1), p.1077-1082

2022

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Structural Manipulations of Marine Natural Products Inspire a New Library of 3-Amino-1,2,4-Triazine PDK Inhibitors Endowed with Antitumor Activity in Pancreatic Ductal Adenocarcinoma

Marine drugs, 2023-05, Vol.21 (5), p.288

2023

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TumFlow: An AI Model for Predicting New Anticancer Molecules

International journal of molecular sciences, 2024-06, Vol.25 (11), p.6186

2024

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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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Sodium or Not Sodium: Should Its Presence Affect the Accuracy of Pose Prediction in Docking GPCR Antagonists?

Pharmaceuticals (Basel, Switzerland), 2022-03, Vol.15 (3), p.346

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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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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Bridging Molecular Docking to Molecular Dynamics in Exploring Ligand-Protein Recognition Process: An Overview

Past, Present, and Future Perspectives on Computer-Aided Drug Design Methodologies

Ciprofloxacin and levofloxacin attenuate microglia inflammatory response via TLR4/NF-kB pathway

Lessons Learnt from COVID-19: Computational Strategies for Facing Present and Future Pandemics

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

Medicinal chemistry and the molecular operating environment (MOE): application of QSAR and molecular docking to drug discovery

Correction: Bassani, D.; Moro, S. Past, Present, and Future Perspectives on Computer-Aided Drug Design Methodologies. Molecules 2023, 28 , 3906

Promising Targets and Strategies to Control Neuroinflammation (Part II)

Promising Targets and Strategies to Control Neuroinflammation (Part I)

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

Supervised Molecular Dynamics (SuMD) Insights into the mechanism of action of SARS-CoV-2 main protease inhibitor PF-07321332

Exploring Protein-Peptide Recognition Pathways Using a Supervised Molecular Dynamics Approach

Targeting the I7L Protease: A Rational Design for Anti-Monkeypox Drugs?

From the Wuhan-Hu-1 strain to the XD and XE variants: is targeting the SARS-CoV-2 spike protein still a pharmaceutically relevant option against COVID-19?

In silico evaluation of the interaction between ACE2 and SARS-CoV-2 Spike protein in a hyperglycemic environment

Thermal Titration Molecular Dynamics (TTMD): Not Your Usual Post-Docking Refinement

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

Discovery of the 3-Amino-1,2,4-triazine-Based Library as Selective PDK1 Inhibitors with Therapeutic Potential in Highly Aggressive Pancreatic Ductal Adenocarcinoma

Bat coronaviruses related to SARS-CoV-2: what about their 3CL proteases (MPro)?

Structural Manipulations of Marine Natural Products Inspire a New Library of 3-Amino-1,2,4-Triazine PDK Inhibitors Endowed with Antitumor Activity in Pancreatic Ductal Adenocarcinoma

TumFlow: An AI Model for Predicting New Anticancer Molecules

Computational Strategies to Identify New Drug Candidates against Neuroinflammation

Sodium or Not Sodium: Should Its Presence Affect the Accuracy of Pose Prediction in Docking GPCR Antagonists?

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

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