Abstract
The application of combinatorial chemistry and high-throughput screening technique enables the large number of chemicals to be generated and tested simultaneously, which will facilitate the drug development and discovery. At the same time, it brings about a challenge of how to efficiently identify the potential drug candidates from thousands of compounds. A way used to deal with the challenge is to consider the drug pharmacokinetic properties, such as absorption, distribution, metabolism and excretion (ADME), in the early stage of drug development. Among ADME properties, metabolism is of importance due to the strong association with efficacy and safety of drug. The review will focus on in silico approaches for prediction of Cytochrome P450-mediated drug metabolism. We will describe these predictive methods from two aspects, structure-based and data-based. Moreover, the applications and limitations of various methods will be discussed. Finally, we provide further direction toward improving the predictive accuracy of these in silico methods.
Keywords: Computational methods, CYP, metabolism, data and structure-based prediction, ADME, combinatorial chemistry, In Silico, Protein-Ligand Interaction, docking method
Combinatorial Chemistry & High Throughput Screening
Title: In Silico Prediction of Cytochrome P450-Mediated Drug Metabolism
Volume: 14 Issue: 5
Author(s): Tao Zhang, Qi Chen, Li Li, Limin Angela Liu and Dong-Qing Wei
Affiliation:
Keywords: Computational methods, CYP, metabolism, data and structure-based prediction, ADME, combinatorial chemistry, In Silico, Protein-Ligand Interaction, docking method
Abstract: The application of combinatorial chemistry and high-throughput screening technique enables the large number of chemicals to be generated and tested simultaneously, which will facilitate the drug development and discovery. At the same time, it brings about a challenge of how to efficiently identify the potential drug candidates from thousands of compounds. A way used to deal with the challenge is to consider the drug pharmacokinetic properties, such as absorption, distribution, metabolism and excretion (ADME), in the early stage of drug development. Among ADME properties, metabolism is of importance due to the strong association with efficacy and safety of drug. The review will focus on in silico approaches for prediction of Cytochrome P450-mediated drug metabolism. We will describe these predictive methods from two aspects, structure-based and data-based. Moreover, the applications and limitations of various methods will be discussed. Finally, we provide further direction toward improving the predictive accuracy of these in silico methods.
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Cite this article as:
Zhang Tao, Chen Qi, Li Li, Angela Liu Limin and Wei Dong-Qing, In Silico Prediction of Cytochrome P450-Mediated Drug Metabolism, Combinatorial Chemistry & High Throughput Screening 2011; 14 (5) . https://dx.doi.org/10.2174/138620711795508412
DOI https://dx.doi.org/10.2174/138620711795508412 |
Print ISSN 1386-2073 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5402 |
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