Linked Life Data

8380615

Source:http://linkedlifedata.com/resource/pubmed/id/8380615

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
1
pubmed:dateCreated
1993-2-16
pubmed:abstractText
Comparative molecular field analysis (CoMFA) has been applied to three different data sets of drug molecules binding to human rhinovirus 14 (HRV14), thermolysin and renin, respectively. Different structural alignments have been tested to predict binding properties. An alignment based on crystallographically determined coordinates of the inhibitors bound to the proteins has been compared with alignments obtained from multiple-fit and field-fit procedures. These methods are commonly used for systems where no reference to protein structural data is available. For HRV14, two different models, one based on experimental evidence and one based on a hypothetical alignment reveal moderate predictions of the binding constant of comparable quality. For thermolysin, hypothetical alignments allow a substantially better prediction than an alignment based on experimental evidence. The prediction of binding properties (expressed as delta G, delta H, and delta S) of renin inhibitors, which were aligned on the basis of crystallographic data from related inhibitors bound to the aspartyl protease endothiapepsin, gives evidence that only enthalpies (delta H) and not free enthalpies (delta G) or binding constants can be properly predicted by comparative molecular field analysis.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Jan
pubmed:issn
0022-2623
pubmed:author
pubmed:issnType
Print
pubmed:day
8
pubmed:volume
36
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
70-80
pubmed:dateRevised
2006-11-15
pubmed:meshHeading
pubmed:year
1993
pubmed:articleTitle
On the prediction of binding properties of drug molecules by comparative molecular field analysis.
pubmed:affiliation
BASF AG, Main Laboratory, Ludwigshafen, FRG.
pubmed:publicationType
Journal Article, Comparative Study