Molecular diversity techniques for chemical databases
There is much current interest in computer-based methods for selecting structurally diverse subsets of chemical databases, <I>e.g.</i>, for inclusion in biological screening programme or for the construction of combinatorial libraries. This paper summarises recent work in Sheffield on &l...
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| Format: | Article |
| Language: | English |
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University of Borås
1996-01-01
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| Series: | Information Research: An International Electronic Journal |
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| Online Access: | http://informationr.net/ir/2-3/paper19.html |
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| _version_ | 1832565714595086336 |
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| author | Peter Willett |
| author_facet | Peter Willett |
| author_sort | Peter Willett |
| collection | DOAJ |
| description | There is much current interest in computer-based methods for selecting structurally diverse subsets of chemical databases, <I>e.g.</i>, for inclusion in biological screening programme or for the construction of combinatorial libraries. This paper summarises recent work in Sheffield on <i>dissimilarity-based compound selection</i>, which seeks to identify a maximally-dissimilar subset of the molecules in the database. More realistically, this approach seeks to identify a <i>near</i> maximally dissimilar subset, since the identification of the <i>most</i> dissimilar subset requires the use of a combinatorial algorithm that considers all possible subsets of a given dataset. |
| format | Article |
| id | doaj-art-5ba97ec655a84b5289a62d94a015a751 |
| institution | Kabale University |
| issn | 1368-1613 |
| language | English |
| publishDate | 1996-01-01 |
| publisher | University of Borås |
| record_format | Article |
| series | Information Research: An International Electronic Journal |
| spelling | doaj-art-5ba97ec655a84b5289a62d94a015a7512025-02-03T01:06:45ZengUniversity of BoråsInformation Research: An International Electronic Journal1368-16131996-01-012319Molecular diversity techniques for chemical databasesPeter WillettThere is much current interest in computer-based methods for selecting structurally diverse subsets of chemical databases, <I>e.g.</i>, for inclusion in biological screening programme or for the construction of combinatorial libraries. This paper summarises recent work in Sheffield on <i>dissimilarity-based compound selection</i>, which seeks to identify a maximally-dissimilar subset of the molecules in the database. More realistically, this approach seeks to identify a <i>near</i> maximally dissimilar subset, since the identification of the <i>most</i> dissimilar subset requires the use of a combinatorial algorithm that considers all possible subsets of a given dataset.http://informationr.net/ir/2-3/paper19.htmlcomputer-based methodschemical databasesbiological screeningcombinatorial librariesdissimilarity-based compound selectionmoleculesnear-maximally dissimilarcombinatorial algorithmdataset. |
| spellingShingle | Peter Willett Molecular diversity techniques for chemical databases Information Research: An International Electronic Journal computer-based methods chemical databases biological screening combinatorial libraries dissimilarity-based compound selection molecules near-maximally dissimilar combinatorial algorithm dataset. |
| title | Molecular diversity techniques for chemical databases |
| title_full | Molecular diversity techniques for chemical databases |
| title_fullStr | Molecular diversity techniques for chemical databases |
| title_full_unstemmed | Molecular diversity techniques for chemical databases |
| title_short | Molecular diversity techniques for chemical databases |
| title_sort | molecular diversity techniques for chemical databases |
| topic | computer-based methods chemical databases biological screening combinatorial libraries dissimilarity-based compound selection molecules near-maximally dissimilar combinatorial algorithm dataset. |
| url | http://informationr.net/ir/2-3/paper19.html |
| work_keys_str_mv | AT peterwillett moleculardiversitytechniquesforchemicaldatabases |