Design of Discovery Libraries for Solids Based on QSAR Models
A method is described which is used to construct a descriptor vector of solid catalysts in the oxidation of propene. Different methods are described which allow one to construct a correlation between characteristics of the catalysts and their performance in propene oxidation. Successful descriptor v...
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| Veröffentlicht in: | QSAR & combinatorial science 2005-02, Vol.24 (1), p.78-93 |
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| container_title | QSAR & combinatorial science |
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| creator | Farrusseng, D. Klanner, C. Baumes, L. Lengliz, M. Mirodatos, C. Schüth, F. |
| description | A method is described which is used to construct a descriptor vector of solid catalysts in the oxidation of propene. Different methods are described which allow one to construct a correlation between characteristics of the catalysts and their performance in propene oxidation. Successful descriptor vectors are generated which predict catalytic performance substantially better than statistically expected. These descriptor vectors do not contain explicit information on the elemental composition of the catalysts any more, but only parameters that are either derived from the elemental composition, such as the enthalpy of oxide formation, or are related to the synthetic method. The general concept can probably be extended to the development of descriptors for solids to be used in other applications as well. |
| doi_str_mv | 10.1002/qsar.200420066 |
| format | Article |
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Different methods are described which allow one to construct a correlation between characteristics of the catalysts and their performance in propene oxidation. Successful descriptor vectors are generated which predict catalytic performance substantially better than statistically expected. These descriptor vectors do not contain explicit information on the elemental composition of the catalysts any more, but only parameters that are either derived from the elemental composition, such as the enthalpy of oxide formation, or are related to the synthetic method. 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| source | Wiley Online Library Journals Frontfile Complete |
| subjects | Combinatorial chemistry Data mining Descriptor Heterogeneous catalysis High-throughput screening Material library design Virtual screening |
| title | Design of Discovery Libraries for Solids Based on QSAR Models |
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