NDLI: Predicting Human Oral Bioavailability of a Compound: Development of a Novel Quantitative Structure-Bioavailability Relationship

Content Provider	Springer Nature Link
Author	Andrews, C. Webster Bennett, Lee Yu, Lawrence X.
Copyright Year	2000
Abstract	Purpose. The purpose of this investigation was to develop aquantitative structure-bioavailability relationship (QSBR) model for drugdiscovery and development. Methods. A database of drugs with human oral bioavailability wasassembled in electronic form with structure in SMILES format. Usingthat database, a stepwise regression procedure was used to link oralbioavailability in humans and substructural fragments in drugs. Theregression model was compared with Lipinski's Rule of Five. Results. The human oral bioavailability database contains 591compounds. A regression model employing 85 descriptors was built topredict the human oral bioavailability of a compound based on itsmolecular structure. Compared to Lipinski's Rule of Five, the falsenegative predictions were reduced from 5;pc to 3;pc while the falsepositive predictions decreased from 78;pc to 53;pc. A set of substructuraldescriptors was identified to show which fragments tend toincrease/decrease human oral bioavailability. Conclusions. A novel quantitative structure-bioavailabilityrelationship (QSBR) was developed. Despite a large degree of experimentalerror, the model was reasonably predictive and stood up tocross-validation. When compared to Lipinski's Rule of Five, the QSBRmodel was able to reduce false positive predictions.
Starting Page	639
Ending Page	644
Page Count	6
File Format	PDF
ISSN	07248741
Journal	Pharmaceutical Research
Volume Number	17
Issue Number	6
e-ISSN	1573904X
Language	English
Publisher	Kluwer Academic Publishers-Plenum Publishers
Publisher Date	2000-01-01
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Pharmacology/Toxicology Pharmacy Biochemistry Medical Law Biomedical Engineering
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Pharmacology Molecular Medicine Pharmacology (medical) Biotechnology Pharmaceutical Science

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