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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
1
|
| pubmed:dateCreated |
1993-3-31
|
| pubmed:abstractText |
We present a method for the rapid quantitative shape match between two molecules or a molecule and a template, using atom triplets as descriptors. This technique can be used either as a rapid screen preceding the computationally expensive shape-based docking method developed by Kuntz and co-workers or as a stand-alone method to rank compounds in a large database for their fit to a shape template. The merits and limitations of this method are discussed in detail with examples.
|
| pubmed:language |
eng
|
| pubmed:journal | |
| pubmed:citationSubset |
IM
|
| pubmed:chemical | |
| pubmed:status |
MEDLINE
|
| pubmed:issn |
0095-2338
|
| pubmed:author | |
| pubmed:issnType |
Print
|
| pubmed:volume |
33
|
| pubmed:owner |
NLM
|
| pubmed:authorsComplete |
Y
|
| pubmed:pagination |
79-85
|
| pubmed:dateRevised |
2000-12-18
|
| pubmed:meshHeading |
pubmed-meshheading:8440755-Binding Sites,
pubmed-meshheading:8440755-Databases, Factual,
pubmed-meshheading:8440755-Drug Design,
pubmed-meshheading:8440755-Ligands,
pubmed-meshheading:8440755-Models, Molecular,
pubmed-meshheading:8440755-Molecular Structure,
pubmed-meshheading:8440755-Software Design
|
| pubmed:articleTitle |
New method for rapid characterization of molecular shapes: applications in drug design.
|
| pubmed:affiliation |
Lederle Laboratories, American Cyanamid Company, Pearl River, New York 10965.
|
| pubmed:publicationType |
Journal Article
|