Project #10958
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#10958 : BD-CheM - Development of a chemical database to store structural and physico-chemistry data
Topics :
Organisms :

Group :
Name of Applicant : Olivier Sperandio
Date of application : 01-02-2018
Unit : Structural Bioinformatics
Location : Metchnikoff 5eme ├ętage
Phone : 0144389317
@ Mail :

Project context and summary :

The purpose of this short project is to develop a database that can efficiently store millions of unique molecular compounds along with some of their already calculated properties. The database named BD-CheM should be able to deal with extensive sets of data: millions of compounds and several hundreds of molecular properties. The import of new data should deal with the detection of molecule uniqueness to prevent data redundancy and with multiple sources of molecular compounds to keep track of their origin. The motivation for this project is the imperious necessity for our group to properly store this precious chemical information and efficiently extract subsets of data with appropriate database queries. Such subsets are used by our group to carry out dedicated and tailored chemoinformatics analyses for different specific projects on and off campus.

Related team publications :
Privileged Substructures to Modulate Protein-Protein Interactions. PMID: 28922596
Imbalance in chemical space: How to facilitate the identification of protein-protein interaction inhibitors. PMID: 27034268
Which three-dimensional characteristics make efficient inhibitors of protein-protein interactions? PMID: 25285479
Service Delivery
Project Manager :
Project Type : Short
Status : Awaiting Publication

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