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Current Topics in Medicinal Chemistry


ISSN (Print): 1568-0266
ISSN (Online): 1873-4294

Quantitative Structure Activity Relationships in Drug Metabolism

Author(s): Kamaldeep K. Chohan, Stuart W. Paine and Nigel J. Waters

Volume 6, Issue 15, 2006

Page: [1569 - 1578] Pages: 10

DOI: 10.2174/156802606778108960

Price: $65


This review of 61 references delineates contemporary computation quantitative structure activity relationship (QSAR) approaches that have been used to elucidate the molecular features that influence the binding and metabolism of a compound by the major phase 1 and phase 2 metabolising enzymes; Cytochrome P450 (CYP) and UDPglucuronosyltransferase (UGT), respectively. Contemporary studies are applying 2D and 3D QSAR, pharmacophore approaches and nonlinear techniques (for example: recursive partitioning, neural networks and support vector machines) to model drug metabolism. Furthermore, this review highlights some of the challenges and opportunities for future research; the need to develop global models for CYP and UGT metabolism and to extend QSAR for other important metabolising enzymes.

Keywords: ADME models, UGT isoform, 3D QSAR, CYP 2B1, Bayesian neural networks

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