Browsing by Subject "quantitative structure property relation"
Now showing items 1-3 of 3
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Article
A novel QSPR model for predicting θ (lower critical solution temperature) in polymer solutions using molecular descriptors
(2007)In this study, we present a new model that has been developed for the prediction of θ, (lower critical solution temperature) using a database of 169 data points that include 12 polymers and 67 solvents. For the characterization ...
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Article
Molecular optimization using computational multi-objective methods
(2007)Improving the profile of a molecule for the drug-discovery process requires the simultaneous optimization of numerous, often competing objectives. Traditionally, standard chemo-informatics methods ignored this problem and ...
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Article
Prediction of blood:air and fat:Air partition coefficients of volatile organic compounds for the interpretation of data in breath gas analysis
(2016)In this article, a database of blood:air and fat:air partition coefficients (λ b:a and λ f:a) is reported for estimating 1678 volatile organic compounds recently reported to appear in the volatilome of the healthy human. ...