IDL-PPBopt: A Strategy for Prediction and Optimization of Human Plasma Protein Binding of Compounds via an Interpretable Deep Learning Method

The prediction and optimization of pharmacokinetic properties are essential in lead optimization. Traditional strategies mainly depend on the empirical chemical rules from medicinal chemists. However, with the rising amount of data, it is getting more difficult to manually extract useful medicinal c...

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Veröffentlicht in:	Journal of chemical information and modeling 2022-06, Vol.62 (11), p.2788-2799
Hauptverfasser:	Lou, Chaofeng, Yang, Hongbin, Wang, Jiye, Huang, Mengting, Li, Weihua, Liu, Guixia, Lee, Philip W., Tang, Yun
Format:	Artikel
Sprache:	eng
Schlagworte:	Binding Blood plasma Chemists Computational Chemistry Deep learning Diamines Model testing Optimization Performance prediction Pharmacokinetics Pharmacology Proteins Statistical tests Teaching methods
Online-Zugang:	Volltext
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