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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
5
|
| pubmed:dateCreated |
1996-4-8
|
| pubmed:abstractText |
We have developed a program, HookSpace, which provides a simplistic approach to assessing the diversity of molecular databases. The spatial relationship between pairs of intramolecular functional groups can be analysed in a variety of ways to provide both qualitative and quantitative measures of diversity. Results are described and contrasted for two commercially available databases and a combinatorial library of benzodiazepam derivatives. HookSpace highlights the main differences in molecular content of these data sets.
|
| pubmed:language |
eng
|
| pubmed:journal | |
| pubmed:citationSubset |
IM
|
| pubmed:chemical | |
| pubmed:status |
MEDLINE
|
| pubmed:month |
Oct
|
| pubmed:issn |
0920-654X
|
| pubmed:author | |
| pubmed:issnType |
Print
|
| pubmed:volume |
9
|
| pubmed:owner |
NLM
|
| pubmed:authorsComplete |
Y
|
| pubmed:pagination |
417-24
|
| pubmed:dateRevised |
2006-11-15
|
| pubmed:meshHeading |
pubmed-meshheading:8594159-Crystallography, X-Ray,
pubmed-meshheading:8594159-Databases, Factual,
pubmed-meshheading:8594159-Diazepam,
pubmed-meshheading:8594159-Drug Design,
pubmed-meshheading:8594159-Ligands,
pubmed-meshheading:8594159-Models, Molecular,
pubmed-meshheading:8594159-Molecular Structure,
pubmed-meshheading:8594159-Software
|
| pubmed:year |
1995
|
| pubmed:articleTitle |
Characterising the geometric diversity of functional groups in chemical databases.
|
| pubmed:affiliation |
Department of Chemistry, University of York, Heslington, U.K.
|
| pubmed:publicationType |
Journal Article,
Comparative Study,
Research Support, Non-U.S. Gov't
|