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• W2071234326 abstract "Importance of the field: Fraction of unbound drug in human liver microsome (fumic) incubation media is an important parameter for accurate assessment of hepatic intrinsic clearance and drug–drug interactions. In recent years, there have been considerable advances in understanding structure–microsomal binding relationships.Areas covered in the review: This review highlights the in silico modeling techniques for fumic including physicochemical properties-based modeling, pharmacophore feature-based classification modeling and more complex statistical method-based modeling. The application of these modeling techniques to the understanding of the structure-binding relationships is also discussed.What the reader will gain: The reader will gain an understanding of the modeling techniques used for prediction of binding to human liver microsomes (fumic). The reader will also understand the molecular structure–microsomal protein binding relationships. In all of these models, lipophilicity is the most important molecular property underlying the structure-binding relationship. Other molecular properties such as charge type (positive vs negative) and hydrogen bonding are also important factors for microsomal binding.Take home message: The predictive accuracy of fumic models in the high lipophilicity and tight microsomal binding ranges still needs to be further improved. However, in silico models are still valuable tools to aid chemical library design and prioritize multiple chemical series, which could provide efficiency and decrease knowledge cycle times in drug discovery." @default.
• W2071234326 created "2016-06-24" @default.
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• W2071234326 date "2010-03-16" @default.
• W2071234326 modified "2023-09-24" @default.
• W2071234326 title "Assessment of<i>in silico</i>models for fraction of unbound drug in human liver microsomes" @default.
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• W2071234326 doi "https://doi.org/10.1517/17425251003671022" @default.
• W2071234326 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20233033" @default.
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