Browse views: by Year, by Function, by GLF, by Subfunction, by Conference, by Journal

Can History Foretell Future ?

Faller, Bernard, Berellini, Giuliano, Ertl, Peter, Ottaviani, Giorgio and Collis, Alan (2011) Can History Foretell Future ? Drug Discovery Today, 16 (21-22). pp. 976-984. ISSN 1359-6446


A set of diverse bioactive molecules, relevant from a medicinal chemistry viewpoint was assembled and applied to fashion a tool. The tool allows navigation of the physico-chemical property space of new and old, or traditional, drugs against a larger set of 12,000 diverse bioactive small molecules. The majority of drugs on the market are occupying only a fraction of the property space of the bioactive molecules. New molecular entities approved since 2002 are moving away from this traditional drug space. In this new territory of property space, some semi-empirical rules derived from knowledge accumulated with historic, older molecules are not necessarily valid and different liabilities such as very low plasma unbound concentration and efflux become more prominent.

Item Type: Article
Related URLs:
Additional Information: author can archive post-print (ie final draft post-refereeing); Publisher's version/PDF cannot be used
Keywords: Property space, Drugs, Prediction, Pharmacokinetics, Rules
Related URLs:
Date Deposited: 13 Oct 2015 13:15
Last Modified: 13 Oct 2015 13:15


Email Alerts

Register with OAK to receive email alerts for saved searches.