| Structure-activity relationships and prediction of the phototoxicity and phototoxic potential of new drugs. | |
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MedLine Citation:
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PMID: 15656774 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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Relationships between the structure and properties of chemicals can be programmed into knowledge-based systems such as DEREK for Windows (DEREK is an acronym for "Deductive Estimation of Risk from Existing Knowledge"). The DEREK for Windows computer system contains a subset of over 60 rules describing chemical substructures (toxophores) responsible for skin sensitisation. As part of the European Phototox Project, the rule base was supplemented by a number of rules for the prospective identification of photoallergens, either by extension of the scope of existing rules or by the generation of new rules where a sound mechanistic rationale for the biological activity could be established. The scope of the rules for photoallergenicity was then further refined by assessment against a list of chemicals identified as photosensitisers by the Centro de Farmacovigilancia de la Comunidad Valenciana, Valencia, Spain. This paper contains an analysis of the mechanistic bases of activity for eight important groups of photoallergens and phototoxins, together with rules for the prospective identification of the photobiological activity of new or untested chemicals belonging to those classes. The mechanism of action of one additional chemical, nitrofurantoin, is well established; however, it was deemed inappropriate to write a rule on the basis of a single chemical structure. |
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Authors:
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Martin D Barratt |
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Publication Detail:
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Type: Journal Article; Research Support, Non-U.S. Gov't; Review |
Journal Detail:
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Title: Alternatives to laboratory animals : ATLA Volume: 32 ISSN: 0261-1929 ISO Abbreviation: Altern Lab Anim Publication Date: 2004 Nov |
Date Detail:
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Created Date: 2005-01-19 Completed Date: 2005-02-10 Revised Date: 2008-11-21 |
Medline Journal Info:
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Nlm Unique ID: 8110074 Medline TA: Altern Lab Anim Country: England |
Other Details:
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Languages: eng Pagination: 511-24 Citation Subset: IM |
Affiliation:
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Marlin Consultancy, 10 Beeby Way, Carlton, Bedford MK43 7LW, UK. Martin.D.Barratt@BTInternet.com |
Export Citation:
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APA/MLA Format Download EndNote Download BibTex |
| MeSH Terms | |
Descriptor/Qualifier:
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Allergens Chemistry, Physical Dermatitis, Contact / etiology Dermatitis, Photoallergic Dermatitis, Phototoxic* Molecular Structure Physicochemical Phenomena Software Spain Structure-Activity Relationship* Toxicity Tests* |
| Chemical | |
Reg. No./Substance:
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0/Allergens |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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