Linked Life Data

20810286

Source:http://linkedlifedata.com/resource/pubmed/id/20810286

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
19
pubmed:dateCreated
2010-9-20
pubmed:abstractText
Solubility plays a very important role in the selection of compounds for drug screening. In this context, a QSAR model was developed for predicting water solubility of drug-like compounds. First, a set of relevant parameters for establishing a drug-like chemical space was defined. The comparison of chemical structures from the FDAMDD and PHYSPROP databases allowed the selection of properties that were more efficient in discriminating drug-like compounds from other chemicals. These filters were later on applied to the PHYSPROP database and 1174 chemicals fulfilling these criteria and with experimental solubility information available at 25°C were retained. Several QSAR solubility models were developed from this set of compounds, and the best one was selected based on the accuracy of correct classifications obtained for randomly chosen training and validation subsets. Further validation of the model was performed with a set of 102 drugs for which experimental solubility data have been recently reported. A good agreement between the predictions and the experimental values confirmed the reliability of the QSAR model.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Oct
pubmed:issn
1464-3391
pubmed:author
pubmed:copyrightInfo
Copyright © 2010 Elsevier Ltd. All rights reserved.
pubmed:issnType
Electronic
pubmed:day
1
pubmed:volume
18
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
7078-84
pubmed:meshHeading
pubmed:year
2010
pubmed:articleTitle
QSAR-based solubility model for drug-like compounds.
pubmed:affiliation
Structural Biochemistry Laboratory, Department of Medicinal Chemistry, Centro de Investigación Príncipe Felipe, Avda. Autopista del Saler 16, 46012 Valencia, Spain. rgozalbes@cipf.es
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't