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Molecular Docking: Shifting Paradigms in Drug Discovery

International journal of molecular sciences, 2019-09, Vol.20 (18), p.4331

2019

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Histone deacetylases: structural determinants of inhibitor selectivity

Drug discovery today, 2015-06, Vol.20 (6), p.718-735

2015

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The 1,2,3-triazole ring as a bioisostere in medicinal chemistry

Drug discovery today, 2017-10, Vol.22 (10), p.1572-1581

2017

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Trends and Applications in Computationally Driven Drug Repurposing

International journal of molecular sciences, 2023-11, Vol.24 (22), p.16511

2023

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Fast and accurate predictions of binding free energies using MM-PBSA and MM-GBSA

Journal of computational chemistry, 2010-03, Vol.31 (4), p.797-810

2010

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Refinement and Rescoring of Virtual Screening Results

Frontiers in chemistry, 2019-07, Vol.7, p.498-498

2019

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Repositioning Natural Products in Drug Discovery

Molecules (Basel, Switzerland), 2020-03, Vol.25 (5), p.1154

2020

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Drug Repurposing and Polypharmacology to Fight SARS-CoV-2 Through Inhibition of the Main Protease

Frontiers in pharmacology, 2021-02, Vol.12, p.636989-636989

2021

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Early Diagnosis of Neurodegenerative Diseases: What Has Been Undertaken to Promote the Transition from PET to Fluorescence Tracers

Molecules (Basel, Switzerland), 2024-02, Vol.29 (3), p.722

2024

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Identification of Promising Drug Candidates against Prostate Cancer through Computationally-Driven Drug Repurposing

International journal of molecular sciences, 2023-02, Vol.24 (4), p.3135

2023

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Selection of protein conformations for structure-based polypharmacology studies

Drug discovery today, 2018-11, Vol.23 (11), p.1889-1896

2018

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Prediction of activity and selectivity profiles of human Carbonic Anhydrase inhibitors using machine learning classification models

Journal of cheminformatics, 2021-03, Vol.13 (1), p.18-18, Article 18

2021

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On the Integration of In Silico Drug Design Methods for Drug Repurposing

Frontiers in pharmacology, 2017-05, Vol.8, p.298-298

2017

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Chemoinformatics Analyses of Tau Ligands Reveal Key Molecular Requirements for the Identification of Potential Drug Candidates against Tauopathies

Molecules (Basel, Switzerland), 2021-08, Vol.26 (16), p.5039

2021

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Molecular Dynamics Simulations and Classical Multidimensional Scaling Unveil New Metastable States in the Conformational Landscape of CDK2

PloS one, 2016-04, Vol.11 (4), p.e0154066

2016

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Hydroxamic Acid Derivatives: From Synthetic Strategies to Medicinal Chemistry Applications

ACS omega, 2021-08, Vol.6 (34), p.21843-21849

2021

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Insights into the Structural Conformations of the Tau Protein in Different Aggregation Status

Molecules (Basel, Switzerland), 2023-06, Vol.28 (11), p.4544

2023

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In Silico Repositioning of Cannabigerol as a Novel Inhibitor of the Enoyl Acyl Carrier Protein (ACP) Reductase (InhA)

Molecules (Basel, Switzerland), 2019-07, Vol.24 (14), p.2567

2019

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Structure-Based Design of Potent Aromatase Inhibitors by High-Throughput Docking

Journal of medicinal chemistry, 2011-06, Vol.54 (12), p.4006-4017

2011

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Development of machine learning classifiers to predict compound activity on prostate cancer cell lines

Journal of cheminformatics, 2022-11, Vol.14 (1), p.77-77, Article 77

2022

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Application of a post-docking procedure based on MM-PBSA and MM-GBSA on single and multiple protein conformations

European journal of medicinal chemistry, 2012-12, Vol.58, p.431-440

2012

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Antifungal Activity and DNA Topoisomerase Inhibition of Hydrolysable Tannins from Punica granatum L

International journal of molecular sciences, 2021-04, Vol.22 (8), p.4175

2021

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Design of Dual Inhibitors of Histone Deacetylase 6 and Heat Shock Protein 90

ACS omega, 2020-05, Vol.5 (20), p.11473-11480

2020

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Structure-activity exploration of a small-molecule allosteric inhibitor of T790M/L858R double mutant EGFR

Journal of enzyme inhibition and medicinal chemistry, 2023-01, Vol.38 (1), p.239-245

2023

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Identification of potential biological targets of oxindole scaffolds via in silico repositioning strategies [version 2; peer review: 2 approved]

F1000 research, 2022, Vol.11, p.217

2022

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Molecular Docking: Shifting Paradigms in Drug Discovery

Histone deacetylases: structural determinants of inhibitor selectivity

The 1,2,3-triazole ring as a bioisostere in medicinal chemistry

Trends and Applications in Computationally Driven Drug Repurposing

Fast and accurate predictions of binding free energies using MM-PBSA and MM-GBSA

Refinement and Rescoring of Virtual Screening Results

Repositioning Natural Products in Drug Discovery

Drug Repurposing and Polypharmacology to Fight SARS-CoV-2 Through Inhibition of the Main Protease

Early Diagnosis of Neurodegenerative Diseases: What Has Been Undertaken to Promote the Transition from PET to Fluorescence Tracers

Identification of Promising Drug Candidates against Prostate Cancer through Computationally-Driven Drug Repurposing

Selection of protein conformations for structure-based polypharmacology studies

Prediction of activity and selectivity profiles of human Carbonic Anhydrase inhibitors using machine learning classification models

On the Integration of In Silico Drug Design Methods for Drug Repurposing

Chemoinformatics Analyses of Tau Ligands Reveal Key Molecular Requirements for the Identification of Potential Drug Candidates against Tauopathies

Molecular Dynamics Simulations and Classical Multidimensional Scaling Unveil New Metastable States in the Conformational Landscape of CDK2

Hydroxamic Acid Derivatives: From Synthetic Strategies to Medicinal Chemistry Applications

Insights into the Structural Conformations of the Tau Protein in Different Aggregation Status

In Silico Repositioning of Cannabigerol as a Novel Inhibitor of the Enoyl Acyl Carrier Protein (ACP) Reductase (InhA)

Structure-Based Design of Potent Aromatase Inhibitors by High-Throughput Docking

Development of machine learning classifiers to predict compound activity on prostate cancer cell lines

Application of a post-docking procedure based on MM-PBSA and MM-GBSA on single and multiple protein conformations

Antifungal Activity and DNA Topoisomerase Inhibition of Hydrolysable Tannins from Punica granatum L

Design of Dual Inhibitors of Histone Deacetylase 6 and Heat Shock Protein 90

Structure-activity exploration of a small-molecule allosteric inhibitor of T790M/L858R double mutant EGFR

Identification of potential biological targets of oxindole scaffolds via in silico repositioning strategies [version 2; peer review: 2 approved]

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