Interactive design of generic chemical patterns
► The number of use cases for chemical patterns is rising in every chemical field. ► Graphic chemical pattern editing simplifies the use of complex pattern languages. ► The need of interactive, graphic editors for patterns is addressed by very few tools. ► A new purely graphic visualization and edit...
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| Veröffentlicht in: | Drug discovery today 2013-07, Vol.18 (13-14), p.651-658 |
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| container_issue | 13-14 |
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| container_title | Drug discovery today |
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| creator | Schomburg, Karen T. Wetzer, Lars Rarey, Matthias |
| description | ► The number of use cases for chemical patterns is rising in every chemical field. ► Graphic chemical pattern editing simplifies the use of complex pattern languages. ► The need of interactive, graphic editors for patterns is addressed by very few tools. ► A new purely graphic visualization and editing concept for patterns has recently been developed.
Every medicinal chemist has to create chemical patterns occasionally for querying databases, applying filters or describing functional groups. However, the representations of chemical patterns have been so far limited to languages with highly complex syntax, handicapping the application of patterns. Graphic pattern editors similar to chemical editors can facilitate the work with patterns. In this article, we review the interfaces of frequently used web search engines for chemical patterns. We take a look at pattern editing concepts of standalone chemical editors and finally present a completely new, unpublished graphical approach to pattern design, the SMARTSeditor. |
| doi_str_mv | 10.1016/j.drudis.2013.02.001 |
| format | Article |
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| identifier | ISSN: 1359-6446 |
| ispartof | Drug discovery today, 2013-07, Vol.18 (13-14), p.651-658 |
| issn | 1359-6446 1878-5832 |
| language | eng |
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| source | MEDLINE; ScienceDirect Journals (5 years ago - present) |
| subjects | Computer-Aided Design Data Mining Databases, Chemical Drug Design Molecular Structure Pattern Recognition, Automated Pharmaceutical Preparations - chemistry Pharmacology Software Structure-Activity Relationship Workflow |
| title | Interactive design of generic chemical patterns |
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