In Silico Prediction of Human Plasma Protein Binding Using Hologram QSAR

Tiago   L.   Moda; Carlos   A.   Montanari; Adriano   D.   Andricopulo

doi:10.2174/157018007781788480

Abstract

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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Letters in Drug Design & Discovery

Title: In Silico Prediction of Human Plasma Protein Binding Using Hologram QSAR

Volume: 4 Issue: 7

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

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

Abstract: 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.

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Moda L. Tiago, Montanari A. Carlos and Andricopulo D. Adriano, In Silico Prediction of Human Plasma Protein Binding Using Hologram QSAR, Letters in Drug Design & Discovery 2007; 4 (7) . https://dx.doi.org/10.2174/157018007781788480