Academic Journal
Article Towards Global QSAR Model Building for Acute Toxicity: Munro Database Case Study
| العنوان: | Article Towards Global QSAR Model Building for Acute Toxicity: Munro Database Case Study |
|---|---|
| المؤلفون: | Swapnil Chavan, Ian A. Nicholls, Björn C. G. Karlsson, Annika M. Rosengren, Davide Ballabio, Viviana Consonni, Roberto Todeschini |
| المساهمون: | The Pennsylvania State University CiteSeerX Archives |
| المصدر: | http://www.mdpi.com/1422-0067/15/10/18162/pdf/. |
| سنة النشر: | 2014 |
| المجموعة: | CiteSeerX |
| الوصف: | A series of 436 Munro database chemicals were studied with respect to their corresponding experimental LD50 values to investigate the possibility of establishing a global QSAR model for acute toxicity. Dragon molecular descriptors were used for the QSAR model development and genetic algorithms were used to select descriptors better correlated with toxicity data. Toxic values were discretized in a qualitative class on the basis of the Globally Harmonized Scheme: the 436 chemicals were divided into 3 classes based on their experimental LD50 values: highly toxic, intermediate toxic and low to non-toxic. The k-nearest neighbor (k-NN) classification method was calibrated on 25 molecular descriptors and gave a non-error rate (NER) equal to 0.66 and 0.57 for internal and external prediction sets, respectively. Even if the classification performances are not optimal, the subsequent analysis of the selected descriptors and their relationship with toxicity levels |
| نوع الوثيقة: | text |
| اللغة: | English |
| Relation: | http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.656.6992; http://www.mdpi.com/1422-0067/15/10/18162/pdf/ |
| الاتاحة: | http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.656.6992 http://www.mdpi.com/1422-0067/15/10/18162/pdf/ |
| Rights: | Metadata may be used without restrictions as long as the oai identifier remains attached to it. |
| رقم الانضمام: | edsbas.F83C93ED |
| قاعدة البيانات: | BASE |
| الوصف غير متاح. |