Integrating safety and health indexes in computer-aided molecular design under property prediction uncertainty
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The Institution of Engineers, Malaysia (IEM)
2017
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my.unimap-508082017-12-19T12:42:10Z Integrating safety and health indexes in computer-aided molecular design under property prediction uncertainty Joon, Yoon Ten Lik, Yin Ng Mimi, H. Hassim Denny, Ng K.S. G. Chemmangattuvalappil, Nishanth Carotenoids extraction Computer-aided molecular design Property prediction model Safety and Health Index Uncertainty Link to publisher’s homepage at http://www.myiem.org Computer-Aided Molecular Design (CAMD) is a powerful tool for designing promising molecules with the targeted properties. Besides properties, the safety and health aspects must also be considered during design stage to ensure the synthesized molecules do not cause much harm. The molecules are assessed by several safety and health parameters, which are measured using physicochemical properties that can be estimated via property prediction methods. Each parameter/sub-index is allocated with a penalty score based on the property to represent the hazard level of molecules. However, uncertainty in the prediction models can adversely affect the accuracy of scores. The main highlight of this paper is to manage the effect of uncertainty on the safety and health sub-indexes, by improving the scores at the uncertain region for enhanced measurement of molecular hazards. A case study on solvent design for carotenoids extraction from Palm Pressed Fiber (PPF) has been considered with the proposed methodology. 2017-12-19T12:42:10Z 2017-12-19T12:42:10Z 2017-06 Article The Journal of the Institution of Engineers, Malaysia, Vol. 78(1), 2017, pages 7-12 0126-513x http://dspace.unimap.edu.my:80/xmlui/handle/123456789/50808 http://www.myiem.org en The Institution of Engineers, Malaysia (IEM) |
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Malaysia |
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Universiti Malaysia Perlis |
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| language |
English |
| topic |
Carotenoids extraction Computer-aided molecular design Property prediction model Safety and Health Index Uncertainty |
| spellingShingle |
Carotenoids extraction Computer-aided molecular design Property prediction model Safety and Health Index Uncertainty Joon, Yoon Ten Lik, Yin Ng Mimi, H. Hassim Denny, Ng K.S. G. Chemmangattuvalappil, Nishanth Integrating safety and health indexes in computer-aided molecular design under property prediction uncertainty |
| description |
Link to publisher’s homepage at http://www.myiem.org |
| format |
Article |
| author |
Joon, Yoon Ten Lik, Yin Ng Mimi, H. Hassim Denny, Ng K.S. G. Chemmangattuvalappil, Nishanth |
| author_facet |
Joon, Yoon Ten Lik, Yin Ng Mimi, H. Hassim Denny, Ng K.S. G. Chemmangattuvalappil, Nishanth |
| author_sort |
Joon, Yoon Ten |
| title |
Integrating safety and health indexes in computer-aided molecular design under property prediction uncertainty |
| title_short |
Integrating safety and health indexes in computer-aided molecular design under property prediction uncertainty |
| title_full |
Integrating safety and health indexes in computer-aided molecular design under property prediction uncertainty |
| title_fullStr |
Integrating safety and health indexes in computer-aided molecular design under property prediction uncertainty |
| title_full_unstemmed |
Integrating safety and health indexes in computer-aided molecular design under property prediction uncertainty |
| title_sort |
integrating safety and health indexes in computer-aided molecular design under property prediction uncertainty |
| publisher |
The Institution of Engineers, Malaysia (IEM) |
| publishDate |
2017 |
| url |
http://dspace.unimap.edu.my:80/xmlui/handle/123456789/50808 |
| _version_ |
1643802991237529600 |