ChemGPS-NPweb: chemical space navigation online
2009 (English)In: Journal of Computer-Aided Molecular Design, ISSN 0920-654X, E-ISSN 1573-4951, Vol. 23, no 4, 253-259 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2009. Vol. 23, no 4, 253-259 p.
ChemGPS-NP, Natural products, Chemical space, Internet tool, Drug discovery, Biologically active compounds
Research subject Pharmacognosy
IdentifiersURN: urn:nbn:se:uu:diva-89345DOI: 10.1007/s10822-008-9255-yISI: 000263797300006PubMedID: 19082743OAI: oai:DiVA.org:uu-89345DiVA: diva2:160186