Linked Life Data

17381169

Source:http://linkedlifedata.com/resource/pubmed/id/17381169

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
2
pubmed:dateCreated
2007-3-26
pubmed:abstractText
A critically evaluated database of human oral bioavailability for 768 chemical compounds is described in this study (http://modem.ucsd.edu/adme), which provides the scientific community a publicly available and reliable source for developing predictive models of human oral bioavailability. The correlations between several important molecular properties and human oral bioavailability were investigated and compared with an earlier report by analyzing the rat oral bioavailability data (J. Med. Chem. 2002, 45, 2615). We showed that the percentages of compounds meeting the criteria based on molecular properties does not distinguish compounds with poor oral bioavailability from those with acceptable values, which may suggest that no simple rule based on molecular properties can be used as general filters to predict oral bioavailability with high confidence. A data set of intestinal absorption was also examined and compared with that of oral bioavailability. The performance of these rules based on molecular properties in the prediction of intestinal absorption is obviously much better than that of oral bioavailability in term of false positive rate, and, therefore, the applications of the "rule-based" approaches on the prediction of human bioavailability should be very cautious.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:issn
1549-9596
pubmed:author
pubmed:issnType
Print
pubmed:volume
47
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
460-3
pubmed:meshHeading
pubmed:articleTitle
ADME evaluation in drug discovery. 6. Can oral bioavailability in humans be effectively predicted by simple molecular property-based rules?
pubmed:affiliation
Department of Chemistry and Biochemistry, Center for Theoretical Biological Physics, University of California at San Diego, La Jolla, CA 92093, USA. tingjunhou@hotmail.com
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't