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Création et utilisation de chimiothèques optimisées pour la recherche « in silico » de nouveaux composés bioactifs.

Abstract : Choosing compounds is crucial for the success of screening tests of bioactive compounds. The two important steps in the preparation of screening compounds are the choice of the chemical space to consider, and the selection of compounds in this space.
Preferably, the selection of screening compounds should be made with a dedicated software. However, there is no fully dedicated software for this. In consequence, we have developed the software “ScreeningAssistant”.
This software relies on a database management system and allows creating and managing chemical databases containing several millions of unique compounds from different providers. In addition, it allows the filtering of compounds (molecules that can be problematic or with a weak probability to be active can be eliminated), and the selection of a set of diverse compounds.
The software is used for the analysis of a database of 5 million references from 38 chemical suppliers. The proportion of unique, original, “drug-like”, “lead-like”, and diverse compounds are compared. The diversity was studied using different notions, and a global diversity score - taking into account the diversity computed with several criteria - is proposed.
Several applications of the selection of compounds for screening are presented. The software ScreeningAssistant and other specifically developed algorithms are used in these applications.
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Contributor : Aurélien Monge <>
Submitted on : Sunday, January 7, 2007 - 8:01:44 PM
Last modification on : Thursday, March 5, 2020 - 6:48:59 PM
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  • HAL Id : tel-00122995, version 1


Aurélien Monge. Création et utilisation de chimiothèques optimisées pour la recherche « in silico » de nouveaux composés bioactifs.. Autre. Université d'Orléans, 2006. Français. ⟨tel-00122995⟩



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