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Chemical space navigation in lead discovery

Domenii publicaţii > Chimie + Tipuri publicaţii > Articol în revistã ştiinţificã

Autori: Tudor I Oprea

Editorial: Current Opinion in Chemical Biology, 6, p.384-389, 2002.


The number of new chemical entities has remained rather constant (averaging 37 per year) in the past decade, despite the multiple-fold increase in the number of compounds that are being made and tested. Chemical space requires novel methods that can handle the increasing number of potentially accessible molecules. Neighborhood behavior, as an approach to similarity, and chemical property space navigation are some of the recent advances that are discussed, in the context of lead discovery and appropriate pharmacokinetic properties.

Cuvinte cheie: ChemGPS, Drug discovery, Lead discovery, Molecular structure-property relationship, Permeability, Pharmacokinetics, Solubility