Meeko: molecule parameterization and software interoperability for docking and beyond
Summary
preprint
Structure-based rational design of covalent probes
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Communications Chemistry
Summary
journal-article
Discovery of Trypanosoma cruzi Carbonic Anhydrase Inhibitors by a Combination of Ligand- and Structure-Based Virtual Screening
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Journal of Chemical Information and Modeling
Summary
journal-article
An mRNA Display Approach for Covalent Targeting of a <i>Staphylococcus aureus</i> Virulence Factor
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Journal of the American Chemical Society
Summary
journal-article
CosolvKit: a Versatile Tool for Cosolvent MD Preparation and Analysis
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Journal of Chemical Information and Modeling
Summary
journal-article
CosolvKit: a versatile tool for cosolvent MD preparation and analysis
Summary
preprint
CosolvKit: a versatile tool for cosolvent MD preparation and analysis
Summary
preprint
In Silico Screening Identification of Fatty Acids and Fatty Acid Derivatives with Antiseizure Activity: In Vitro and In Vivo Validation
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Pharmaceutics
Summary
journal-article
A Combined Ligand- and Structure-Based Virtual Screening To Identify Novel NaV1.2 Blockers: In Vitro Patch Clamp Validation and In Vivo Anticonvulsant Activity
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Journal of Chemical Information and Modeling
Summary
journal-article
Garbage in, garbage out: how reliable training data improved a virtual screening approach against SARS-CoV-2 MPro
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Frontiers in Pharmacology
Summary
journal-article
A combined ligand and target-based virtual screening strategy to repurpose drugs as putrescine uptake inhibitors with trypanocidal activity
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Journal of Computer-Aided Molecular Design
Summary
journal-article
LIDeB Tools: a Latin American resource of freely available, open-source cheminformatics apps
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Artificial Intelligence in the Life Sciences
Summary
journal-article
Identification of New Carbonic Anhydrase VII Inhibitors by Structure-Based Virtual Screening
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Journal of Chemical Information and Modeling
Summary
journal-article
Descubrimiento de nuevos anticonvulsivos que actúan mediante interacciones con canales iónicos
Summary
dissertation-thesis
Novel Dimeric hHv1 Model and Structural Bioinformatic Analysis Reveal an ATP-Binding Site Resulting in a Channel Activating Effect
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Journal of Chemical Information and Modeling
Summary
journal-article
iRaPCA and SOMoC: Development and Validation of Web Applications for New Approaches for the Clustering of Small Molecules
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Journal of Chemical Information and Modeling
Summary
journal-article
Structure-Based Virtual Screening Identifies Novobiocin, Montelukast, and Cinnarizine as TRPV1 Modulators with Anticonvulsant Activity <i>In Vivo</i>
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Journal of Chemical Information and Modeling
Summary
journal-article
Structure-Based Virtual Screening Identifies Novobiocin, Montelukast, and Cinnarizine as TRPV1 Modulators with Anticonvulsant Activity <i>In Vivo</i>
Published by
Journal of Chemical Information and Modeling
Summary
journal-article
Structure-Based Virtual Screening Identifies Novobiocin, Montelukast, and Cinnarizine as TRPV1 Modulators with Anticonvulsant Activity <i>In Vivo</i>
Published by
Journal of Chemical Information and Modeling
Summary
journal-article
Structure-Based Virtual Screening Identifies Novobiocin, Montelukast, and Cinnarizine as TRPV1 Modulators with Anticonvulsant Activity <i>In Vivo</i>
Published by
Journal of Chemical Information and Modeling
Summary
journal-article
Homology Modeling and Molecular Dynamics Simulations of
Trypanosoma cruzi
Phosphodiesterase b1
Published by
Chemistry & Biodiversity
Summary
journal-article
Computational and Synthetic Target-based Approaches to the Discovery of Novel Anticonvulsant Compounds
Published by
Current Medicinal Chemistry
Summary
journal-article
Strengths and Weaknesses of Docking Simulations in the SARS-CoV-2 Era: the Main Protease (Mpro) Case Study
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Journal of Chemical Information and Modeling
Summary
journal-article
Can drug repurposing strategies be the solution to the COVID-19 crisis?
Published by
Expert Opinion on Drug Discovery
Summary
journal-article
Point mutations affecting yeast prion propagation change the structure of its amyloid fibrils
Published by
Journal of Molecular Liquids
Summary
journal-article
Citrus reticulata peel oil as an antiatherogenic agent: Hypolipogenic effect in hepatic cells, lipid storage decrease in foam cells, and prevention of LDL oxidation
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Nutrition, Metabolism and Cardiovascular Diseases
Summary
journal-article
A structure-based approach towards the identification of novel antichagasic compounds: Trypanosoma cruzi carbonic anhydrase inhibitors
Published by
Journal of Enzyme Inhibition and Medicinal Chemistry