In silico prediction of human plasma protein binding using hologram QSAR

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 (q(2) = 0.72, r(2) = 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.