In Silico Prediction of Human Plasma Protein Binding Using Hologram QSAR

Author(s): Tiago L. Moda , Carlos A. Montanari , Adriano D. Andricopulo .

Journal Name: Letters in Drug Design & Discovery

Volume 4 , Issue 7 , 2007

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Human plasma protein binding (PPB) is an important pharmacokinetic property in drug design. Hologram quantitative structure-activity relationships (HQSAR) were conducted on a series of structurally diverse molecules with known PPB. The best statistical model (q2 = 0.72, r2 = 0.91) was used to predict the PPB of 62 test set compounds, and the predicted values were in good agreement with the experimental results.

Keywords: ADME, Drug design, QSAR, Plasma protein binding, Pharmacokinetics

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Article Details

Year: 2007
Page: [502 - 509]
Pages: 8
DOI: 10.2174/157018007781788480
Price: $58

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