Free and open source chemistry software in research of quantitative structure-toxicity relationship of pesticides (CROSBI ID 652612)
Prilog sa skupa u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Rastija, Vesna ; Agić, Dejan ; Brlas, Kristian ; Masand, Vijay
engleski
Free and open source chemistry software in research of quantitative structure-toxicity relationship of pesticides
Pesticides are toxic chemicals aimed for the destroying pest on crops. Numerous data evidence about toxicity of pesticides on aquatic organisms. Since pesticides with similar properties tend to have similar biological activities, toxicity may be predicted from structure. Their structure feature and properties are encoded my means of molecular descriptors. Molecular descriptors can capture quite simple two-dimensional (2D) chemical structures to highly complex three- dimensional (3D) chemical structures. Quantitative structure- toxicity relationship (QSTR) method uses linear regression analyses for correlation toxicity of chemical with their structural feature using molecular descriptors. Molecular descriptors were calculated using open source software PaDEL and in-house built PyMOL plugin (PyDescriptor). PyDescriptor is a new script implemented with the commonly used visualization software PyMOL for calculation of a large and diverse set of easily interpretable molecular descriptors encoding pharmacophoric patterns and atomic fragments. PyDescriptor has several advantages like free and open source, can work on all major platforms (Windows, Linux, MacOS). QSTR method allows prediction of toxicity of pesticides without experimental assay. In the present work, QSTR analysis for toxicity of a dataset of mixtures of 5 classes of pesticides comprising has been performed.
pesticides ; QSTR ; PyDescriptor
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
Podaci o prilogu
1-5.
2017.
nije evidentirano
objavljeno
10.1051/matecconf/201712504001
Podaci o matičnoj publikaciji
Podaci o skupu
21st International Conference on Circuits, Systems, Communications and Computers (CSCC 2017)
pozvano predavanje
14.07.2017-17.07.2017
Heraklion, Grčka
Povezanost rada
Kemija, Poljoprivreda (agronomija), Računarstvo