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Exploring the chemical universe for drug discovery

English title Exploring the chemical universe for drug discovery
Applicant Reymond Jean-Louis
Number 119987
Funding scheme Project funding (Div. I-III)
Research institution Departement für Chemie und Biochemie Universität Bern
Institution of higher education University of Berne - BE
Main discipline Organic Chemistry
Start/End 01.05.2008 - 30.04.2010
Approved amount 162'388.00
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Keywords (10)

cheminformatics; databases; molecular diversity; combinatorial chemistry; enzyme inhibitors; drug design; computational chemistry; glutamate receptors; glutamate transporters; acetyl choline receptors

Lay Summary (English)

Lead
Lay summary
Synthetic organic chemistry is largely dedicated to the synthesis of new drug molecules for treating diseases. Most efforts are dedicated to assembling large and complex structures inspired by natural products, assuming that not much remains to be discovered at the scale of small organic building blocks. Recently we systematically generated all possible small organic molecules up to 11 atoms in silico, forming the GDB database, and demonstrated that 99.8% of these small molecules have never been synthesized. This proposal aims at searching for new small molecule drugs in GDB and related databases by virtual screening on selected targets to produce "virtual hts", i.e. small molecules showing high activity scores in silico, and the synthesizing the most suitable ones for testing.
Direct link to Lay Summary Last update: 21.02.2013

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Associated projects

Number Title Start Funding scheme
146363 Chemical Space as a Source for New Drugs 01.05.2013 Project funding (Div. I-III)
112016 Exploring the chemical universe for drug discovery 01.05.2006 Project funding (Div. I-III)
130001 The GDB approach to drug discovery 01.05.2010 Project funding (Div. I-III)

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