A. Arrault

发表

New QSAR Models for Human Cytochromes P450, 1A2, 2D6 and 3A4 Implicated in the Metabolism of Drugs. Relevance of Dataset on Model Development.

P. Vayer, P. Bonnet, Sylvain Lozano, 2013, Molecular informatics.

[Chemoinformatics and virtual screening of molecules for therapeutic use].

P. Vayer, B. Walther, A. Arrault, 2009, Medecine sciences : M/S.

QSAR Modelling of CYP3A4 Inhibition as a Screening Tool in the Context of DrugDrug Interaction Studies

Alban Arrault, Philippe Vayer, Dragos Horvath, 2012, Molecular informatics.

Mining Chemical Libraries with "Screening Assistant 2"

Vincent Le Guilloux, Alban Arrault, Lionel Colliandre, 2012, J. Cheminformatics.

Meroterpenes from the ascidian Aplidium aff. densum.

B. Banaigs, A. Arrault, Christophe Canal, 2005, Journal of natural products.

UPLC–MS retention time prediction: a machine learning approach to metabolite identification in untargeted profiling

P. Vayer, Sylvain Lozano, A. Arrault, 2015, Metabolomics.

Managing, profiling and analyzing a library of 2.6 million compounds gathered from 32 chemical providers

Alban Arrault, Luc Morin-Allory, Aurélien Monge, 2006, Molecular Diversity.

A short series of antidiabetic sulfonylureas exhibit multiple ligand PPARgamma-binding patterns.

S. Rocchi, B. Pirotte, A. Arrault, 2009, Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie.

Synthesis and biological evaluation of cis-locked vinylogous combretastatin-A4 analogues: derivatives with a cyclopropyl-vinyl or a cyclopropyl-amide bridge.

J. Florent, A. Arrault, L. Morin-Allory, 2009, Bioorganic & medicinal chemistry letters.

UPLC–MS retention time prediction: a machine learning approach to metabolite identification in untargeted profiling

Alban Arrault, Philippe Vayer, Sylvain Lozano, 2015, Metabolomics.

Mining collections of compounds with Screening Assistant 2

Vincent Le Guilloux, Alban Arrault, Lionel Colliandre, 2012, Journal of Cheminformatics.

Generative Topographic Mapping-Based Classification Models and Their Applicability Domain: Application to the Biopharmaceutics Drug Disposition Classification System (BDDCS)

Alban Arrault, Philippe Vayer, Dragos Horvath, 2013, J. Chem. Inf. Model..

Ligand-escape pathways from the ligand-binding domain of PPARγ receptor as probed by molecular dynamics simulations

N. Garnier, C. Marot, A. Arrault, 2008, European Biophysics Journal.

ADME-Space: a new tool for medicinal chemists to explore ADME properties

G. Cruciani, P. Vayer, E. Carosati, 2017, Scientific Reports.

Interpretability of SAR/QSAR Models of any Complexity by Atomic Contributions

D Horvath, G Marcou, A Varnek, 2012, Molecular informatics.

ADME-Space: a new tool for medicinal chemists to explore ADME properties

Alban Arrault, Philippe Vayer, Gabriele Cruciani, 2017, Scientific Reports.