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Importance des données inactives dans les modèles : application aux méthodes de criblage virtuel en santé humaine et environnementale

Abstract : Virtual screening is widely used in early stages of drug discovery and to build toxicity prediction models. Commonly used protocols include an evaluation of the performances of different tools on benchmarking databases before applying them for prospective studies. The content of benchmarking tools is a critical point; most benchmarking databases oppose active data to putative inactive due to the scarcity of published inactive data in the literature. Nonetheless, experimentally validated inactive data also bring information. Therefore, we constructed the NR-DBIND, a database dedicated to nuclear receptors that contains solely experimentally validated active and inactive data. The importance of the integration of inactive data in docking and pharmacophore models construction was evaluated using the NR-DBIND data. Virtual screening protocols were used to resolve the potential binding mode of small molecules on FXR, NRP-1 et TNF⍺.
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https://tel.archives-ouvertes.fr/tel-02446128
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Submitted on : Monday, January 20, 2020 - 5:47:15 PM
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  • HAL Id : tel-02446128, version 2

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Manon Réau. Importance des données inactives dans les modèles : application aux méthodes de criblage virtuel en santé humaine et environnementale. Chimie thérapeutique. Conservatoire national des arts et metiers - CNAM, 2019. Français. ⟨NNT : 2019CNAM1251⟩. ⟨tel-02446128v2⟩

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