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Drug Discov Today. 2011 Nov;16(21-22):976-84. doi: 10.1016/j.drudis.2011.07.003. Epub 2011 Jul 18.

Evolution of the physicochemical properties of marketed drugs: can history foretell the future?

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  • 1Novartis Institutes for BioMedical Research, Basel, Switzerland.


A set of diverse bioactive molecules, relevant from a medicinal chemistry viewpoint, was assembled and used to navigate the physicochemical property space of new and old, or traditional drugs against a larger set of 12,000 diverse bioactive small molecules. Most drugs on the market only occupy a fraction of the property space of the bioactive molecules, whereas new molecular entities (NMEs) approved since 2002 are moving away from this traditional drug space. In this new territory, semi-empirical rules derived from knowledge accumulated from historic, older molecules are not necessarily valid and different liabilities become more prominent.

Copyright © 2011 Elsevier Ltd. All rights reserved.

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