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The graphical representation of ADME-related molecular properties for medicinal chemists - an overview

Ritchie, Timothy J. and Ertl, Peter and Lewis, Richard (2011) The graphical representation of ADME-related molecular properties for medicinal chemists - an overview. Drug Discovery Today, 16 (1-2). pp. 65-72. ISSN 1359-6446

Abstract

The importance of striving for and maintaining drug-like physicochemical properties during the hit/lead optimisation process is now well documented, and many published studies have suggested optimal ranges and/or limits for key molecule descriptors such as size, lipophilicity, H-bonding characteristics, rotatable bond and aromatic ring counts, particularly with regard to the design of orally administered drugs.
The aim of this article is to review various approaches that have been used to graphically represent molecule properties in the context of oral 'drug-likeness', to improve the decision-making of medicinal chemists during the drug discovery process.

Item Type: Article
Keywords: cheminformatics; scientific visualization; drug discovery
Date Deposited: 13 Oct 2015 13:16
Last Modified: 13 Oct 2015 13:16
URI: https://oak.novartis.com/id/eprint/3364

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