Linked Life Data

15154752

Source:http://linkedlifedata.com/resource/pubmed/id/15154752

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
3
pubmed:dateCreated
2004-5-24
pubmed:abstractText
Six docking programs (FlexX, GOLD, ICM, LigandFit, the Northwestern University version of DOCK, and QXP) were evaluated in terms of their ability to reproduce experimentally observed binding modes (poses) of small-molecule ligands to macromolecular targets. The accuracy of a pose was assessed in two ways: First, the RMS deviation of the predicted pose from the crystal structure was calculated. Second, the predicted pose was compared to the experimentally observed one regarding the presence of key interactions with the protein. The latter assessment is referred to as interactions-based accuracy classification (IBAC). In a number of cases significant discrepancies were found between IBAC and RMSD-based classifications. Despite being more subjective, the IBAC proved to be a more meaningful measure of docking accuracy in all these cases.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:status
MEDLINE
pubmed:issn
0095-2338
pubmed:author
pubmed:issnType
Print
pubmed:volume
44
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
871-81
pubmed:meshHeading
pubmed:articleTitle
Assessment of docking poses: interactions-based accuracy classification (IBAC) versus crystal structure deviations.
pubmed:affiliation
Computational Sciences, Pharmacia Italia, Pfizer Group, Viale Pasteur 10, 20014 Nerviano, Milan, Italy. romano.kroemer@pharmacia.com
pubmed:publicationType
Journal Article