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. Au-total, 10 jeux entraînement/test ont été élaborés et testés. Nous n'avons conservé que les meilleures itérations pour chaque structure cristallographique (Figure 82

. La-carte-des-rmsd-de-4prg_a, sans ligand) a été dressée. Le RMSD moyen des éléments structuraux de la poche (hélice ?, feuillet ?) s'élève à 2,15 Å tandis que le RMSD moyen des résidus de la poche de fixation est de 2, p.43

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A. Arrault, A. Monge, and C. Marot, Morin-Allory, L. Docking-scoring assisté par des stratégies de consensus et d'

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A. Arrault, A. Monge, L. Morin-allory, and C. Marot, La rencontre d'un médicament avec sa cible thérapeutique, un mécanisme simulé par méthode informatique Sciences en Sologne, pp.6-2006, 2006.

A. Arrault, A. Monge, L. Morin-allory, and C. Marot, Optimisation d'un protocole de docking-scoring XX èmes Journées Franco-Belges de Pharmacochimie, pp.5-2006

A. Arrault, A. Monge, L. Morin-allory, and C. Marot, Optimization of a docking-scoring protocolChemoinformatics in Europe: Research and Teaching, pp.5-2006

A. Monge, A. Arrault, C. Marot, and L. Morin-allory, Plate selection: application to screening library design 12 th International Workshop on Quantitative Structure- ActivityRelationships in Environmental Toxicology, pp.5-2006, 2006.

A. Monge, A. Arrault, C. Marot, and L. Morin-allory, ScreeningAssistant : A free platform for managing huge chemical databases and selecting compounds for screening Chemoinformatics in Europe: Research and Teaching, pp.5-2006

A. Arrault, A. Monge, L. Morin-allory, and C. Marot, Optimization of a docking-scoring protocol Molecular Modelling, pp.4-2006, 2006.

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A. Monge, A. Arrault, C. Marot, and L. Morin-allory, Utilisation de "ScreeningAssistant" pour la conception d'une base de criblage optimisée à partir de 4

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A. Arrault, A. Monge, C. Marot, and L. Morin-allory, Docking/scoring couplé à un préfiltrage pharmacophorique, Application au criblage virtuel sur la cible COX-2 XIV ème Colloque du Groupe de Graphisme et Modélisation Moléculaire (GGMM'2005) 05-2005 -îles des Embiez

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A. Arrault, A. Monge, C. Marot, and L. Morin-allory, Computer-aided design of original COX2-inhibitors: docking protocols and virtual screening under pharmacophoric constraints 10th Electronic Computational Chemistry Conference, ECCC10) 04-2005 -Internet and World Wide Web

A. Monge, A. Arrault, C. Marot, and L. Morin-allory, Analysis of a set of 2.6 million unique compounds gathered from the libraries of 32 chemical providers 10th Electronic Computational Chemistry Conference, ECCC10) 04-2005 -Internet and World Wide Web

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A. Monge, A. Arrault, C. Marot, and L. Morin-allory, Conception of a huge chemical database and test set design for virtual and high throughput screening PharmaSolution Expo, pp.3-2005

A. Arrault, A. Monge, and C. Marot, Morin-Allory, L. Design of selective non-steroidal antiinflammatory inhibitors to cyclooxygenase 2 under docking methods 5 th International EMBL PhD students symposium, pp.12-2004

A. Monge, E. Arnoult, A. Arrault, and C. Marot, Morin-Allory, L. Development of a chemical databases management software The 15 th European Symposium on Quantitative Structure-Activity Relationships & Molecular Modeling, pp.9-2004, 2004.

A. Monge, A. Arrault, C. Marot, and L. Morin-allory, Conception d'un logiciel de gestion de grandes chimiothèques destinées au screening virtuel Sciences en Sologne, pp.5-2004, 2004.

A. Monge, A. Arrault, and C. Marot, Morin-Allory, L. Managing, profiling and analyzing a library of 2.6 million compounds gathered from 32 chemical providers Molecular Diversity, pp.389-403, 2006.

D. Genest, N. Garnier, A. Arrault, and C. Marot, Morin-Allory, L. Ligand-escape pathways from the ligand binding domain of PPAR gamma receptor as probed by molecular dynamics simulations Acceptée à, J. Mol. Biol

A. Arrault, A. Monge, C. Marot, and L. Morin-allory, A study on novel non-steroidal Antiinflammatory inhibitors (NSAIDs) to Cyclooxygenase 2 using docking methods involved in a virtual screening process. Soumise à, J. Med. Chem