Linked Life Data

18186622

Source:http://linkedlifedata.com/resource/pubmed/id/18186622

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
1
pubmed:dateCreated
2008-1-28
pubmed:abstractText
This paper attempts to elucidate differences in QSPR models of aqueous solubility (Log S), melting point (Tm), and octanol-water partition coefficient (Log P), three properties of pharmaceutical interest. For all three properties, Support Vector Machine models using 2D and 3D descriptors calculated in the Molecular Operating Environment were the best models. Octanol-water partition coefficient was the easiest property to predict, as indicated by the RMSE of the external test set and the coefficient of determination (RMSE = 0.73, r2 = 0.87). Melting point prediction, on the other hand, was the most difficult (RMSE = 52.8 degrees C, r2 = 0.46), and Log S statistics were intermediate between melting point and Log P prediction (RMSE = 0.900, r2 = 0.79). The data imply that for all three properties the lack of measured values at the extremes is a significant source of error. This source, however, does not entirely explain the poor melting point prediction, and we suggest that deficiencies in descriptors used in melting point prediction contribute significantly to the prediction errors.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Jan
pubmed:issn
1549-9596
pubmed:author
pubmed:issnType
Print
pubmed:volume
48
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
220-32
pubmed:meshHeading
pubmed:year
2008
pubmed:articleTitle
Why are some properties more difficult to predict than others? A study of QSPR models of solubility, melting point, and Log P.
pubmed:affiliation
Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't