Autori: Rosén, J.; Lövgren, A.; Kogej, T.; Muresan, S.; Gottfries, J.; Backlund, A.

Editorial: Journal of Computer-Aided Molecular Design, 23(4), p.253-259, 2009.

Rezumat:

Internet has become a central source for information, tools, and services facilitating the work for medicinal chemists and drug discoverers worldwide. In this paper we introduce a web-based public tool, ChemGPS-NPWeb (http://chemgps.bmc.uu.se), for comprehensive chemical space navigation and exploration in terms of global mapping onto a consistent, eight dimensional map over structure derived physico-chemical characteristics. ChemGPS-NPWeb can assist in compound selection and prioritization; property description and interpretation; cluster analysis and neighbourhood mapping; as well as comparison and characterization of large compound datasets. By using ChemGPS-NPWeb, researchers can analyze and compare chemical libraries in a consistent manner. In this study it is demonstrated how ChemGPS-NPWeb can assist in interpreting results from two large datasets tested for activity in biological assays for pyruvate kinase and Bcl-2 family related protein interactions, respectively. Furthermore, a more than 30-year-old suggestion of „chemical similarity” between the natural pigments betalains and muscaflavins is tested.

Cuvinte cheie: chemical space, ChemGPS-NP

URL: http://dx.doi.org/10.1007/s10822-008-9255-y