Document Detail

Structure-activity relationships and prediction of the phototoxicity and phototoxic potential of new drugs.
MedLine Citation:
PMID:  15656774     Owner:  NLM     Status:  MEDLINE    
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.
Martin D Barratt
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't; Review    
Journal Detail:
Title:  Alternatives to laboratory animals : ATLA     Volume:  32     ISSN:  0261-1929     ISO Abbreviation:  Altern Lab Anim     Publication Date:  2004 Nov 
Date Detail:
Created Date:  2005-01-19     Completed Date:  2005-02-10     Revised Date:  2008-11-21    
Medline Journal Info:
Nlm Unique ID:  8110074     Medline TA:  Altern Lab Anim     Country:  England    
Other Details:
Languages:  eng     Pagination:  511-24     Citation Subset:  IM    
Marlin Consultancy, 10 Beeby Way, Carlton, Bedford MK43 7LW, UK.
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MeSH Terms
Chemistry, Physical
Dermatitis, Contact / etiology
Dermatitis, Photoallergic
Dermatitis, Phototoxic*
Molecular Structure
Physicochemical Phenomena
Structure-Activity Relationship*
Toxicity Tests*
Reg. No./Substance:

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