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Letters in Drug Design & Discovery

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

DOI: 10.2174/157018007781788480

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In Silico Prediction of Human Plasma Protein Binding Using Hologram QSAR

Page: [502 - 509] Pages: 8

  • * (Excluding Mailing and Handling)

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