Demystifying the Molecular Basis of Pyrazoloquinolinones Recognition at the Extracellular α1+/β3- Interface of the GABA(A) Receptor by Molecular Modeling

por Singh, Natesh, Villoutreix, Bruno O.
Publicado 2020

Resources and computational strategies to advance small molecule SARS-CoV-2 discovery: Lessons from the pandemic and preparing for future health crises

por Singh, Natesh, Villoutreix, Bruno O.
Publicado 2021

A Hybrid Docking and Machine Learning Approach to Enhance the Performance of Virtual Screening Carried out on Protein–Protein Interfaces

por Singh, Natesh, Villoutreix, Bruno O.
Publicado 2022

Virtual screening web servers: designing chemical probes and drug candidates in the cyberspace

por Singh, Natesh, Chaput, Ludovic, Villoutreix, Bruno O
Publicado 2020

PCE: web tools to compute protein continuum electrostatics

por Miteva, Maria A., Tufféry, Pierre, Villoutreix, Bruno O.
Publicado 2005

Rigorous sampling of docking poses unveils binding hypothesis for the halogenated ligands of L-type Amino acid Transporter 1 (LAT1)

por Singh, Natesh, Villoutreix, Bruno O., Ecker, Gerhard F.
Publicado 2019

MS-DOCK: Accurate multiple conformation generator and rigid docking protocol for multi-step virtual ligand screening

por Sauton, Nicolas, Lagorce, David, Villoutreix, Bruno O, Miteva, Maria A
Publicado 2008

DG-AMMOS: A New tool to generate 3D conformation of small molecules using Distance Geometry and Automated Molecular Mechanics Optimization for in silico Screening

por Lagorce, David, Pencheva, Tania, Villoutreix, Bruno O, Miteva, Maria A
Publicado 2009

Computational analysis of calculated physicochemical and ADMET properties of protein-protein interaction inhibitors

por Lagorce, David, Douguet, Dominique, Miteva, Maria A., Villoutreix, Bruno O.
Publicado 2017

Structure-based drug repositioning over the human TMPRSS2 protease domain: search for chemical probes able to repress SARS-CoV-2 Spike protein cleavages

por Singh, Natesh, Decroly, Etienne, Khatib, Abdel-Majid, Villoutreix, Bruno O.
Publicado 2020

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

por Villoutreix, Bruno O., Calvez, Vincent, Marcelin, Anne-Geneviève, Khatib, Abdel-Majid
Publicado 2021

Chemoinformatic Analysis of Psychotropic and Antihistaminic Drugs in the Light of Experimental Anti-SARS-CoV-2 Activities

por Villoutreix, Bruno O, Krishnamoorthy, Rajagopal, Tamouza, Ryad, Leboyer, Marion, Beaune, Philippe
Publicado 2021

FAF-Drugs2: Free ADME/tox filtering tool to assist drug discovery and chemical biology projects

por Lagorce, David, Sperandio, Olivier, Galons, Hervé, Miteva, Maria A, Villoutreix, Bruno O
Publicado 2008

AMMOS: Automated Molecular Mechanics Optimization tool for in silico Screening

por Pencheva, Tania, Lagorce, David, Pajeva, Ilza, Villoutreix, Bruno O, Miteva, Maria A
Publicado 2008

Prevention of COVID-19 by drug repurposing: rationale from drugs prescribed for mental disorders

por Villoutreix, Bruno O., Beaune, Philippe H., Tamouza, Ryad, Krishnamoorthy, Rajagopal, Leboyer, Marion
Publicado 2020

FAF-Drugs3: a web server for compound property calculation and chemical library design

por Lagorce, David, Sperandio, Olivier, Baell, Jonathan B., Miteva, Maria A., Villoutreix, Bruno O.
Publicado 2015

FAF-Drugs: free ADME/tox filtering of compound collections

por Miteva, Maria A., Violas, Stephanie, Montes, Matthieu, Gomez, David, Tuffery, Pierre, Villoutreix, Bruno O.
Publicado 2006

Screening Outside the Catalytic Site: Inhibition of Macromolecular Inter-actions Through Structure-Based Virtual Ligand Screening Experiments

por Sperandio, Olivier, Miteva, Maria A, Segers, Kenneth, Nicolaes, Gerry A. F, Villoutreix, Bruno O
Publicado 2008

Tyrosine Kinase Syk Non-Enzymatic Inhibitors and Potential Anti-Allergic Drug-Like Compounds Discovered by Virtual and In Vitro Screening

por Villoutreix, Bruno O., Laconde, Guillaume, Lagorce, David, Martineau, Pierre, Miteva, Maria A., Dariavach, Piona
Publicado 2011

An exploration of the 3D chemical space has highlighted a specific shape profile for the compounds intended to inhibit protein-protein interactions

por Kuenemann, Mélaine A, Bourbon, Laura ML, Labbé, Céline M, Villoutreix, Bruno O, Sperandio, Olivier
Publicado 2015