Predicting blood-to-plasma concentration ratios of drugs from chemical structures and volumes of distribution in humans

• Published in: Molecular diversity Vol. 25; no. 3; pp. 1261 - 1270
• Main Authors: Mamada, Hideaki, Iwamoto, Kazuhiko, Nomura, Yukihiro, Uesawa, Yoshihiro
• Format: Journal Article
• Language: English
• Published: Cham Springer International Publishing 01.08.2021; Springer Nature B.V
• Subjects: Algorithms; Biochemistry; Biomedical and Life Sciences; Databases, Pharmaceutical; Drug Monitoring; Humans; Life Sciences; Models, Theoretical; Molecular Structure; Neural Networks, Computer; Organic Chemistry; Original; Original Article; Pharmaceutical Preparations - chemistry; Pharmacokinetics; Pharmacy; Plasma; Polymer Sciences; Quantitative Structure-Activity Relationship; Structure-Activity Relationship; Tissue Distribution; Blood-to-plasma ratio; Volume of distribution; Quantitative structure–pharmacokinetic relationships; Pharmacokinetics; Artificial neural networks

Despite their importance in determining the dosing regimen of drugs in the clinic, only a few studies have investigated methods for predicting blood-to-plasma concentration ratios (Rb). This study established an Rb prediction model incorporating typical human pharmacokinetics (PK) parameters. Experi...