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Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches

Molecules (Basel, Switzerland), 2020-10, Vol.25 (20), p.4723

2020

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MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories

Bioinformatics, 2011-12, Vol.27 (23), p.3276-3285

2011

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Frontiers in Molecular Dynamics Simulations of DNA

Accounts of chemical research, 2012-02, Vol.45 (2), p.196-205

2012

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Toward Improved Description of DNA Backbone: Revisiting Epsilon and Zeta Torsion Force Field Parameters

Journal of chemical theory and computation, 2013-05, Vol.9 (5), p.2339-2354

2013

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Shielded Hydrogen Bonds as Structural Determinants of Binding Kinetics: Application in Drug Design

Journal of the American Chemical Society, 2011-11, Vol.133 (46), p.18903-18910

2011

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Geometrical and Electronic Structure Variability of the Sugar−phosphate Backbone in Nucleic Acids

The journal of physical chemistry. B, 2008-07, Vol.112 (27), p.8188-8197

2008

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Frontiers in Computational Chemistry for Drug Discovery

Molecules (Basel, Switzerland), 2018-11, Vol.23 (11), p.2872

Luque, F Javier

2018

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Synthesis, Biological Evaluation, and Molecular Modeling of Donepezil and N-[(5-(Benzyloxy)-1-methyl-1H-indol-2-yl)methyl]-N-methylprop-2-yn-1-amine Hybrids as New Multipotent Cholinesterase/Monoamine Oxidase Inhibitors for the Treatment of Alzheimer’s Disease

Journal of medicinal chemistry, 2011-12, Vol.54 (24), p.8251-8270

2011

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Dynamics of B-DNA on the Microsecond Time Scale

Journal of the American Chemical Society, 2007-11, Vol.129 (47), p.14739-14745

2007

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Prediction of n-octanol/water partition coefficients and acidity constants (pKa) in the SAMPL7 blind challenge with the IEFPCM-MST model

Journal of computer-aided molecular design, 2021-07, Vol.35 (7), p.803-811

2021

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Computational Study of the Aza‐Michael Addition of the Flavonoid (+)‐Taxifolin in the Inhibition of β‐Amyloid Fibril Aggregation

Chemistry : a European journal, 2018-04, Vol.24 (22), p.5813-5824

2018

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Understanding the Mechanism of Direct Activation of AMP-Kinase: Toward a Fine Allosteric Tuning of the Kinase Activity

Journal of chemical information and modeling, 2019-06, Vol.59 (6), p.2859-2870

2019

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Synthesis and Multitarget Biological Profiling of a Novel Family of Rhein Derivatives As Disease-Modifying Anti-Alzheimer Agents

Journal of medicinal chemistry, 2014-03, Vol.57 (6), p.2549-2567

2014

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Centrally Active Multitarget Anti-Alzheimer Agents Derived from the Antioxidant Lead CR‑6

Journal of medicinal chemistry, 2020-09, Vol.63 (17), p.9360-9390

2020

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Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations

Journal of computer-aided molecular design, 2020-04, Vol.34 (4), p.443-451

2020

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Structure-Based Design and Discovery of Pyridyl-Bearing Fused Bicyclic HIV‑1 Inhibitors: Synthesis, Biological Characterization, and Molecular Modeling Studies

Journal of medicinal chemistry, 2021-09, Vol.64 (18), p.13604-13621

2021

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Unveiling a novel transient druggable pocket in BACE-1 through molecular simulations: Conformational analysis and binding mode of multisite inhibitors

PloS one, 2017-05, Vol.12 (5), p.e0177683

2017

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Holistic approach to anti-knock agents: A high-throughput screening of aniline-like compounds

Fuel (Guildford), 2021-12, Vol.305, p.121518, Article 121518

2021

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Aniline-Based Inhibitors of Influenza H1N1 Virus Acting on Hemagglutinin-Mediated Fusion

Journal of medicinal chemistry, 2018-01, Vol.61 (1), p.98-118

2018

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Prediction of pH-Dependent Hydrophobic Profiles of Small Molecules from Miertus–Scrocco–Tomasi Continuum Solvation Calculations

The journal of physical chemistry. B, 2017-10, Vol.121 (42), p.9868-9880

2017

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Interplay between Ionization and Tautomerism in Bioactive β‑Enamino Ester-Containing Cyclic Compounds: Study of Annulated 1,2,3,6-Tetrahydroazocine Derivatives

The journal of physical chemistry. B, 2020-01, Vol.124 (1), p.28-37

2020

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Protein flexibility and ligand recognition: challenges for molecular modeling

Current topics in medicinal chemistry, 2011, Vol.11 (2), p.192-210

2011

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Interaction of human hemoglobin and semi-hemoglobins with the Staphylococcus aureus hemophore IsdB: a kinetic and mechanistic insight

Scientific reports, 2019-12, Vol.9 (1), p.18629-19, Article 18629

2019

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Towards a molecular dynamics consensus view of B-DNA flexibility

Nucleic acids research, 2008-04, Vol.36 (7), p.2379-2394

2008

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On the Performance of Continuum Solvation Methods. A Comment on “Universal Approaches to Solvation Modeling”

Accounts of chemical research, 2009-04, Vol.42 (4), p.489-492

2009

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Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches

MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories

Frontiers in Molecular Dynamics Simulations of DNA

Toward Improved Description of DNA Backbone: Revisiting Epsilon and Zeta Torsion Force Field Parameters

Shielded Hydrogen Bonds as Structural Determinants of Binding Kinetics: Application in Drug Design

Geometrical and Electronic Structure Variability of the Sugar−phosphate Backbone in Nucleic Acids

Frontiers in Computational Chemistry for Drug Discovery

Synthesis, Biological Evaluation, and Molecular Modeling of Donepezil and N-[(5-(Benzyloxy)-1-methyl-1H-indol-2-yl)methyl]-N-methylprop-2-yn-1-amine Hybrids as New Multipotent Cholinesterase/Monoamine Oxidase Inhibitors for the Treatment of Alzheimer’s Disease

Dynamics of B-DNA on the Microsecond Time Scale

Prediction of n-octanol/water partition coefficients and acidity constants (pKa) in the SAMPL7 blind challenge with the IEFPCM-MST model

Computational Study of the Aza‐Michael Addition of the Flavonoid (+)‐Taxifolin in the Inhibition of β‐Amyloid Fibril Aggregation

Understanding the Mechanism of Direct Activation of AMP-Kinase: Toward a Fine Allosteric Tuning of the Kinase Activity

Synthesis and Multitarget Biological Profiling of a Novel Family of Rhein Derivatives As Disease-Modifying Anti-Alzheimer Agents

Centrally Active Multitarget Anti-Alzheimer Agents Derived from the Antioxidant Lead CR‑6

Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations

Structure-Based Design and Discovery of Pyridyl-Bearing Fused Bicyclic HIV‑1 Inhibitors: Synthesis, Biological Characterization, and Molecular Modeling Studies

Unveiling a novel transient druggable pocket in BACE-1 through molecular simulations: Conformational analysis and binding mode of multisite inhibitors

Holistic approach to anti-knock agents: A high-throughput screening of aniline-like compounds

Aniline-Based Inhibitors of Influenza H1N1 Virus Acting on Hemagglutinin-Mediated Fusion

Prediction of pH-Dependent Hydrophobic Profiles of Small Molecules from Miertus–Scrocco–Tomasi Continuum Solvation Calculations

Interplay between Ionization and Tautomerism in Bioactive β‑Enamino Ester-Containing Cyclic Compounds: Study of Annulated 1,2,3,6-Tetrahydroazocine Derivatives

Protein flexibility and ligand recognition: challenges for molecular modeling

Interaction of human hemoglobin and semi-hemoglobins with the Staphylococcus aureus hemophore IsdB: a kinetic and mechanistic insight

Towards a molecular dynamics consensus view of B-DNA flexibility

On the Performance of Continuum Solvation Methods. A Comment on “Universal Approaches to Solvation Modeling”

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