Quantitative structure–activity relationship models for bee toxicity
| Autor: | F Como, Alla P. Toropova, Andrey A. Toropov, Emilio Benfenati |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
0301 basic medicine
Quantitative structure–activity relationship 010405 organic chemistry Ecology Calibration (statistics) Computer science Health Toxicology and Mutagenesis Monte Carlo method Relationship analysis computer.software_genre 01 natural sciences Pollution 0104 chemical sciences 03 medical and health sciences 030104 developmental biology Environmental Chemistry Data mining computer |
| Zdroj: | Toxicological & Environmental Chemistry. :1-12 |
| ISSN: | 1029-0486 0277-2248 |
| Popis: | Quantitative structure–activity relationship models for bee toxicity have been built up using CORAL software (http://www.insilico.eu/coral). The approach is based on the Monte Carlo technique. The molecular structure for the quantitative structure–activity relationship analysis has been presented by the simplified molecular input-line entry system. The so-called balance of correlations and the traditional scheme of building up quantitative structure–activity relationship models are compared in this work. The traditional scheme is based on three basic sets of compounds: training, calibration, and validation, whereas, the balance of correlations is based on four sets: active training, invisible training, calibration, and validation. As rule, the balance of correlations gives better models in comparison with the traditional scheme. The statistical characteristics of the models are quite good. Possible mechanistic interpretations and indications for the domain of applicability of these models are sugg... |
| Databáze: | OpenAIRE |
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