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Développement et validation de la plateforme de criblage virtuel VSM-G et étude du domaine FAT de la kinase d'adhérence focale FAK

Alexandre Beautrait 1
1 ORPAILLEUR - Knowledge representation, reasonning
INRIA Lorraine, LORIA - Laboratoire Lorrain de Recherche en Informatique et ses Applications
Abstract : The work presented here deals with drug discovery by means of computational techniques. The first part is focused around the development of the VSM-G (Virtual Screening Manager for Grids) software platform. This project aims to provide a user-friendly and easy-to-use tool for performing high throughput virtual screening experiments. The core of VSM-G is a multiple-step screening strategy in which several filters are organized sequentially as to tackle large chemical libraries efficiently. Two filters were used for this study and implemented into VSM-G: a new and fast ligand-active site geometrical complementarity estimation program (SHEF) precedes a conventional flexible docking tool (GOLD). We describe the advantages of such an approach, associated with the use of multiple target conformations for the LXRβ nuclear receptor, by presenting a proof-of-concept study. A high-throughput virtual screening campaign is then performed. The second part of this work, exclusively applicative, deals with the study of the FAT domain of the focal adhesion kinase (FAK). FAK is an important pharmaceutical target due to its involvement in the development of various forms of cancer. The first goal is to gain knowledge regarding FAT flexibility and active state structural properties. The second objective is to design in silico peptidomimetic compounds targeting FAT and therefore potentially modulate FAK activity during tumour progression.
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https://tel.archives-ouvertes.fr/tel-00610626
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Submitted on : Friday, July 22, 2011 - 5:56:52 PM
Last modification on : Friday, October 23, 2020 - 4:34:03 PM
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  • HAL Id : tel-00610626, version 1

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Alexandre Beautrait. Développement et validation de la plateforme de criblage virtuel VSM-G et étude du domaine FAT de la kinase d'adhérence focale FAK. Autre [cs.OH]. Université Henri Poincaré - Nancy I, 2008. Français. ⟨NNT : 2008NAN10001⟩. ⟨tel-00610626⟩

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