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ChemGPS: A chemical space navigation tool

Domenii publicaţii > Chimie + Tipuri publicaţii > Capitol de carte

Autori: Oprea, Tudor I.; Gottfries, Johan

Editorial: Hoeltje, Hans-Dieter; Sippl, Wolfgang, Prous Science, Barcelona, Spain, Rational Approaches to Drug Design, Proceedings of the 13th European Symposium on Quantitative Structure-Activity Relationships, p.437-446, 2001.


A global method was recently proposed for chem. information management based on chemog. and GPS, the Navstar Global positioning System, a 24-satellites network in Earth orbit that provides precise positioning everywhere on the planet. Novel compds. are positioned in the ChemGPS system by predicting the nine-dimensional PCA scores, based on the previously defined model. The resulting coordinate system is similar across large nos. of chems., as it is obtained via external predictions based on the same, consistent, ref. system. This nine-dimensional score does not change with new structures, which in turn provides a global mapping device for the drug-like chem. space. ChemGPS captures the global aspects of chem. space and it has the ability to provide a common ref. for all compds. studied so far, and can be further re-directed towards a group of desired properties, such as pharmacokinetics.

Cuvinte cheie: Computer program, ChemGPS, Combinatorial library, Drug design, Molecular structure-property relationship