QSAR Models for Reproductive Toxicity and Endocrine Disruption Activity 英文参考文献.docVIP

Molecules 2010, 15, 1987-1999; doi:10.3390/moleculeOPEN ACCESS molecules ISSN 1420-3049 /journal/molecules Review QSAR Models for Reproductive Toxicity and Endocrine Disruption Activity Marjana Novi? and Marjan Vra?ko * National Institute of Chemistry, Hajdrihova 19, 1000 Ljubljana, Slovenia; E-Mail: marjana.novic@ki.si (M.N.) * Author to whom correspondence should be addressed; E-Mail: marjan.vracko@ki.si. Received: 21 December 2009; in revised form: 29 January 2010 / Accepted: 19 March 2010 / Published: 22 March 2010 Abstract: Reproductive toxicity is an important regulatory endpoint, which is required in registration procedures of chemicals used for different purposes (for example pesticides). The in vivo tests are expensive, time consuming and require large numbers of animals, which must be sacrificed. Therefore an effort is ongoing to develop alternative In vitro and in silico methods to evaluate reproductive toxicity. In this review we describe some modeling approaches. In the first example we describe the CAESAR model for prediction of reproductive toxicity; the second example shows a classification model for endocrine disruption potential based on counter propagation artificial neural networks; the third example shows a modeling of relative binding affinity to rat estrogen receptor, and the fourth one shows a receptor dependent modeling experiment. Keywords: reproductive toxicity; modeling; CAESAR program; counter propagation neural networks 1. Introduction The term reproductive toxicity indicates anything disturbing the reproductive process of organisms. It includes adverse effects on the reproductive ability of individuals such as alternation of sexual organs and behavior, and the developmental toxicity of offspring. Different experimental methods, which are available for assessing of the reproductive toxicity, are standardized and described in