Search Results - "BRUNO, O"

FAF-Drugs4: free ADME-tox filtering computations for chemical biology and early stages drug discovery by Lagorce, David, Bouslama, Lina, Becot, Jerome, Miteva, Maria A, Villoutreix, Bruno O

“…Identification of small molecules that could be interesting starting points for drug discovery or to investigate a biological system as in chemical biology…”
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Computational investigations of hERG channel blockers: New insights and current predictive models by Villoutreix, Bruno O., Taboureau, Olivier

“…Identification of potential human Ether-a-go-go Related-Gene (hERG) potassium channel blockers is an essential part of the drug development and drug safety…”
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FAF-Drugs3: a web server for compound property calculation and chemical library design by Lagorce, David, Sperandio, Olivier, Baell, Jonathan B, Miteva, Maria A, Villoutreix, Bruno O

“…Drug attrition late in preclinical or clinical development is a serious economic problem in the field of drug discovery. These problems can be linked, in part,…”
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Computational analysis of calculated physicochemical and ADMET properties of protein-protein interaction inhibitors by Lagorce, David, Douguet, Dominique, Miteva, Maria A., Villoutreix, Bruno O.

“…The modulation of PPIs by low molecular weight chemical compounds, particularly by orally bioavailable molecules, would be very valuable in numerous disease…”
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Virtual screening web servers: designing chemical probes and drug candidates in the cyberspace by Singh, Natesh, Chaput, Ludovic, Villoutreix, Bruno O

“…Abstract The interplay between life sciences and advancing technology drives a continuous cycle of chemical data growth; these data are most often stored in…”
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In Silico Investigation of the New UK (B.1.1.7) and South African (501Y.V2) SARS-CoV-2 Variants with a Focus at the ACE2-Spike RBD Interface by Villoutreix, Bruno O, Calvez, Vincent, Marcelin, Anne-Geneviève, Khatib, Abdel-Majid

“…SARS-CoV-2 exploits angiotensin-converting enzyme 2 (ACE2) as a receptor to invade cells. It has been reported that the UK and South African strains may have…”
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Machine learning-driven identification of drugs inhibiting cytochrome P450 2C9 by Goldwaser, Elodie, Laurent, Catherine, Lagarde, Nathalie, Fabrega, Sylvie, Nay, Laure, Villoutreix, Bruno O, Jelsch, Christian, Nicot, Arnaud B, Loriot, Marie-Anne, Miteva, Maria A

“…Cytochrome P450 2C9 (CYP2C9) is a major drug-metabolizing enzyme that represents 20% of the hepatic CYPs and is responsible for the metabolism of 15% of drugs…”
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A Hybrid Docking and Machine Learning Approach to Enhance the Performance of Virtual Screening Carried out on Protein-Protein Interfaces by Singh, Natesh, Villoutreix, Bruno O

“…The modulation of protein-protein interactions (PPIs) by small chemical compounds is challenging. PPIs play a critical role in most cellular processes and are…”
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Fast Rescoring Protocols to Improve the Performance of Structure-Based Virtual Screening Performed on Protein–Protein Interfaces by Singh, Natesh, Chaput, Ludovic, Villoutreix, Bruno O

“…Protein–protein interactions (PPIs) are attractive targets for drug design because of their essential role in numerous cellular processes and disease pathways…”
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An Ultrathin and Ultrawideband Metamaterial Absorber and an Equivalent-Circuit Parameter Retrieval Method by de Araujo, Jose Bruno O., Siqueira, Glaucio L., Kemptner, Erich, Weber, Mauricio, Junqueira, Cynthia, Mosso, Marbey Manhaes

“…In this article, we propose an ultrathin and ultrawideband metamaterial (MTM) absorber based on periodically arranged metallic square spirals. The design,…”
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The Effectiveness of Resisted Sled Training (RST) for Sprint Performance: A Systematic Review and Meta-analysis by Alcaraz, Pedro E., Carlos-Vivas, Jorge, Oponjuru, Bruno O., Martínez-Rodríguez, Alejandro

“…Background Sprinting is key in the development and final results of competitions in a range of sport disciplines, both individual (e.g., athletics) and team…”
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Resources and computational strategies to advance small molecule SARS-CoV-2 discovery: Lessons from the pandemic and preparing for future health crises by Singh, Natesh, Villoutreix, Bruno O.

“…There is an urgent need to identify new therapies that prevent SARS-CoV-2 infection and improve the outcome of COVID-19 patients. This pandemic has thus…”
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Toward in silico structure-based ADMET prediction in drug discovery by Moroy, Gautier, Martiny, Virginie Y., Vayer, Philippe, Villoutreix, Bruno O., Miteva, Maria A.

“…Quantitative structure–activity relationship (QSAR) methods and related approaches have been used to investigate the molecular features that influence the…”
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Structure-based drug repositioning over the human TMPRSS2 protease domain: search for chemical probes able to repress SARS-CoV-2 Spike protein cleavages by Singh, Natesh, Decroly, Etienne, Khatib, Abdel-Majid, Villoutreix, Bruno O.

“…In December 2019, a new coronavirus was identified in the Hubei province of central china and named SARS-CoV-2. This new virus induces COVID-19, a severe…”
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The behaviors of ferromagnetic nano-particles in and around blood vessels under applied magnetic fields by Nacev, A., Beni, C., Bruno, O., Shapiro, B.

“…In magnetic drug delivery, therapeutic magnetizable particles are typically injected into the blood stream and magnets are then used to concentrate them to…”
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FAF-Drugs2: free ADME/tox filtering tool to assist drug discovery and chemical biology projects by Lagorce, David, Sperandio, Olivier, Galons, Hervé, Miteva, Maria A, Villoutreix, Bruno O

“…Drug discovery and chemical biology are exceedingly complex and demanding enterprises. In recent years there are been increasing awareness about the importance…”
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Use of biochar as bulking agent for the composting of poultry manure: Effect on organic matter degradation and humification by Dias, Bruno O., Silva, Carlos A., Higashikawa, Fábio S., Roig, Asunción, Sánchez-Monedero, Miguel A.

“…The aim of this study was to evaluate the use of biochar (produced by slow pyrolysis of Eucalyptus grandis biomass) as bulking agent for the composting of…”
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Prevention of COVID-19 by drug repurposing: rationale from drugs prescribed for mental disorders by Villoutreix, Bruno O., Beaune, Philippe H., Tamouza, Ryad, Krishnamoorthy, Rajagopal, Leboyer, Marion

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Rigorous sampling of docking poses unveils binding hypothesis for the halogenated ligands of L-type Amino acid Transporter 1 (LAT1) by Singh, Natesh, Villoutreix, Bruno O., Ecker, Gerhard F.

“…L-type Amino acid Transporter 1 (LAT1) plays a significant role in the growth and propagation of cancer cells by facilitating the cross-membrane transport of…”
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Anti-Factor B Antibodies and Acute Postinfectious GN in Children by Chauvet, Sophie, Berthaud, Romain, Devriese, Magali, Mignotet, Morgane, Vieira Martins, Paula, Robe-Rybkine, Tania, Miteva, Maria A, Gyulkhandanyan, Aram, Ryckewaert, Amélie, Louillet, Ferielle, Merieau, Elodie, Mestrallet, Guillaume, Rousset-Rouvière, Caroline, Thervet, Eric, Hogan, Julien, Ulinski, Tim, Villoutreix, Bruno O, Roumenina, Lubka, Boyer, Olivia, Frémeaux-Bacchi, Véronique

“…The pathophysiology of the leading cause of pediatric acute nephritis, acute postinfectious GN, including mechanisms of the pathognomonic transient complement…”
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