Can History Foretell Future ?
Tools
Tools
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
Abstract
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 |
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| 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 |
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| Date Deposited: | 13 Oct 2015 13:15 |
| Last Modified: | 13 Oct 2015 13:15 |
| URI: | https://oak.novartis.com/id/eprint/4476 |