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Rescoring and Linearly Combining: A Highly Effective Consensus Strategy for Virtual Screening Campaigns

International journal of molecular sciences, 2019-04, Vol.20 (9), p.2060

2019

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Force Fields, Quantum-Mechanical- and Molecular-Dynamics-Based Descriptors of Radiometal-Chelator Complexes

Molecules (Basel, Switzerland), 2024-09, Vol.29 (18), p.4416

2024

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Molecular simulations of SSTR2 dynamics and interaction with ligands

Scientific reports, 2023-03, Vol.13 (1), p.4768-4768, Article 4768

2023

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Target Prediction by Multiple Virtual Screenings: Analyzing the SARS-CoV-2 Phenotypic Screening by the Docking Simulations Submitted to the MEDIATE Initiative

International journal of molecular sciences, 2023-12, Vol.25 (1), p.450

2023

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A Comprehensive Mapping of the Druggable Cavities within the SARS-CoV-2 Therapeutically Relevant Proteins by Combining Pocket and Docking Searches as Implemented in Pockets 2.0

International journal of molecular sciences, 2020-07, Vol.21 (14), p.5152

2020

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Repositioning Dequalinium as Potent Muscarinic Allosteric Ligand by Combining Virtual Screening Campaigns and Experimental Binding Assays

International journal of molecular sciences, 2020-08, Vol.21 (17), p.5961

2020

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Combining Molecular Dynamics and Docking Simulations to Develop Targeted Protocols for Performing Optimized Virtual Screening Campaigns on The hTRPM8 Channel

International journal of molecular sciences, 2020-03, Vol.21 (7), p.2265

2020

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An improved dataset of force fields, electronic and physicochemical descriptors of metabolic substrates

Scientific data, 2024-08, Vol.11 (1), p.929-7, Article 929

2024

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Extensive Sampling of Molecular Dynamics Simulations to Identify Reliable Protein Structures for Optimized Virtual Screening Studies: The Case of the hTRPM8 Channel

International journal of molecular sciences, 2022-07, Vol.23 (14), p.7558

2022

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AB-DB: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials

Scientific data, 2022-04, Vol.9 (1), p.148-12, Article 148

2022

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Combining Different Docking Engines and Consensus Strategies to Design and Validate Optimized Virtual Screening Protocols for the SARS-CoV-2 3CL Protease

Molecules (Basel, Switzerland), 2021-02, Vol.26 (4), p.797

2021

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Spinitectus asperus and Klossinemella iheringi , intestinal nematodes of Prochilodus lineatus (Pisces, Prochilodontidae) from the alluvial plain of the Middle Paraná River, Argentina

Anais da Academia Brasileira de Ciências, 2022-01, Vol.94 (3), p.e20201687-e20201687

2022

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Cyclo(His-Pro) Exerts Protective Carbonyl Quenching Effects through Its Open Histidine Containing Dipeptides

Nutrients, 2022-04, Vol.14 (9), p.1775

2022

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Tree2C: A Flexible Tool for Enabling Model Deployment with Special Focus on Cheminformatics Applications

Applied sciences, 2020-11, Vol.10 (21), p.7704

2020

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Molecular determinants of avoidance and inhibition of Pseudomonas aeruginosa MexB efflux pump

mBio, 2023-08, Vol.14 (4), p.e0140323

2023

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Structure of human TRPM8 channel

Communications biology, 2023-10, Vol.6 (1), p.1065-1065, Article 1065

2023

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Computational Insights into the Sequence-Activity Relationships of the NGF(1–14) Peptide by Molecular Dynamics Simulations

Cells (Basel, Switzerland), 2022-09, Vol.11 (18), p.2808

2022

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The VEGA suite of programs: an versatile platform for cheminformatics and drug design projects

Bioinformatics, 2021-05, Vol.37 (8), p.1174-1175

2021

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Th2/Th1 switch induced by a single low dose of cyclophosphamide in a rat metastatic lymphoma model

Cancer Immunology, Immunotherapy, 2002-01, Vol.50 (11), p.588-596

2002

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First report of Lernaea cyprinacea (Crustacea: Lernaeidae) parasiting Rhamdia quelen (Pisces: Heptapteridae) in Santa Fe (Argentina) under hatchery conditions

Revista Colombiana de Ciencias Pecuarias, 2018-07, Vol.31 (3), p.229-234

2018

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Predicting permeation of compounds across the outer membrane of P. aeruginosa using molecular descriptors

Communications chemistry, 2024-04, Vol.7 (1), p.84-84, Article 84

2024

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Anosmin-1-Like Effect of UMODL1/Olfactorin on the Chemomigration of Mouse GnRH Neurons and Zebrafish Olfactory Axons Development

Frontiers in cell and developmental biology, 2022-02, Vol.10, p.836179-836179

2022

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Molecular Evolution of Multivalent OncoFAP Derivatives with Enhanced Tumor Uptake and Prolonged Tumor Retention

Journal of medicinal chemistry, 2024-08, Vol.67 (15), p.13392-13408

2024

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Human carnosinases: A brief history, medicinal relevance, and in silico analyses

Drug discovery today, 2024-02, Vol.29 (2), p.103860-103860, Article 103860

2024

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Tripartite efflux pumps of the RND superfamily: what did we learn from computational studies?

Microbiology (Society for General Microbiology), 2023-03, Vol.169 (3)

2023

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Rescoring and Linearly Combining: A Highly Effective Consensus Strategy for Virtual Screening Campaigns

Force Fields, Quantum-Mechanical- and Molecular-Dynamics-Based Descriptors of Radiometal-Chelator Complexes

Molecular simulations of SSTR2 dynamics and interaction with ligands

Target Prediction by Multiple Virtual Screenings: Analyzing the SARS-CoV-2 Phenotypic Screening by the Docking Simulations Submitted to the MEDIATE Initiative

A Comprehensive Mapping of the Druggable Cavities within the SARS-CoV-2 Therapeutically Relevant Proteins by Combining Pocket and Docking Searches as Implemented in Pockets 2.0

Repositioning Dequalinium as Potent Muscarinic Allosteric Ligand by Combining Virtual Screening Campaigns and Experimental Binding Assays

Combining Molecular Dynamics and Docking Simulations to Develop Targeted Protocols for Performing Optimized Virtual Screening Campaigns on The hTRPM8 Channel

An improved dataset of force fields, electronic and physicochemical descriptors of metabolic substrates

Extensive Sampling of Molecular Dynamics Simulations to Identify Reliable Protein Structures for Optimized Virtual Screening Studies: The Case of the hTRPM8 Channel

AB-DB: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials

Combining Different Docking Engines and Consensus Strategies to Design and Validate Optimized Virtual Screening Protocols for the SARS-CoV-2 3CL Protease

Spinitectus asperus and Klossinemella iheringi , intestinal nematodes of Prochilodus lineatus (Pisces, Prochilodontidae) from the alluvial plain of the Middle Paraná River, Argentina

Cyclo(His-Pro) Exerts Protective Carbonyl Quenching Effects through Its Open Histidine Containing Dipeptides

Tree2C: A Flexible Tool for Enabling Model Deployment with Special Focus on Cheminformatics Applications

Molecular determinants of avoidance and inhibition of Pseudomonas aeruginosa MexB efflux pump

Structure of human TRPM8 channel

Computational Insights into the Sequence-Activity Relationships of the NGF(1–14) Peptide by Molecular Dynamics Simulations

The VEGA suite of programs: an versatile platform for cheminformatics and drug design projects

Th2/Th1 switch induced by a single low dose of cyclophosphamide in a rat metastatic lymphoma model

First report of Lernaea cyprinacea (Crustacea: Lernaeidae) parasiting Rhamdia quelen (Pisces: Heptapteridae) in Santa Fe (Argentina) under hatchery conditions

Predicting permeation of compounds across the outer membrane of P. aeruginosa using molecular descriptors

Anosmin-1-Like Effect of UMODL1/Olfactorin on the Chemomigration of Mouse GnRH Neurons and Zebrafish Olfactory Axons Development

Molecular Evolution of Multivalent OncoFAP Derivatives with Enhanced Tumor Uptake and Prolonged Tumor Retention

Human carnosinases: A brief history, medicinal relevance, and in silico analyses

Tripartite efflux pumps of the RND superfamily: what did we learn from computational studies?

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