Servicio de Información Comunitario sobre Investigación y Desarrollo - CORDIS

The NIKE tool for QSAR modelling

The result "The NIKE tool for QSAR modelling 38667" is a software tool tailored for toxicity prediction of molecules of pesticides and related compounds.

The software provides functions for integration of the knowledge acquired in Demetra project in a homogeneous manner using the best algorithms obtained as the basis for hybrid combinative models to be used for predictive purposes.

The prototype NIKE allows processing of chemical compounds one by one for prediction of toxicity against five endpoints: acute toxicity for Rainbow Trout (Oncorhynchus mykiss): LC50 96-hours exposure; acute toxicity for Water Flea (Daphnia Magna): LC50 48-hours exposure; acute oral toxicity for Bobwhite Quail (Colinus virginianus): LD50 14-days exposure; dietary toxicity for Bobwhite Quail (Colinus virginianus): LD50 8-days exposure; acute contact toxicity for Honey Bee (Apis melifera): LD50 48-hours of exposure.

The input is the chemical structure of the molecule, characterized by a list of numerical chemical descriptors. The algorithms, as Quantitative Structure-Activity Relationships (QSARs), output the estimated toxicity value. The values outside the expertise domain of the predictive models are also indicated.

The software tool is written in JavaTM, it can run on any machine supplying Java or Java 2 runtime environment (JRE) v. 1.4 or later. The prototype is available and provided both as downloadable, stand-alone Java application and Java applet, running within a web browser using the Java Plug-in (Microsoft ® Internet Explorer, Netscape Navigator ®, Mozilla, Opera, etc.). The software package can be downloaded from the Demetra official web portal: http://www.demetra-tox.net

Información relacionada

Resultado resumido

Contacto

Viorel MINZU, (Head of Department)
Tel.: +40-723-500620
Fax: +40-236-460182
Correo electrónico
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