期刊
LETTERS IN DRUG DESIGN & DISCOVERY
卷 4, 期 7, 页码 502-509出版社
BENTHAM SCIENCE PUBL LTD
DOI: 10.2174/157018007781788480
关键词
ADME; drug design; QSAR; plasma protein binding; pharmacokinetics
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.
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