In Silico Prediction of Human Plasma Protein Binding Using Hologram QSAR
Tiago L. Moda,
Carlos A. Montanari,
Adriano D. Andricopulo.
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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