Design of discovery libraries for solids based on QSAR models
| Autor: | Mourad Lengliz, Claude Mirodatos, David Farrusseng, Catharina Klanner, Ferdi Schüth, L. Baumes |
|---|---|
| Přispěvatelé: | IRCELYON, ProductionsScientifiques, Institut de recherches sur la catalyse (IRC), Centre National de la Recherche Scientifique (CNRS) |
| Jazyk: | angličtina |
| Rok vydání: | 2005 |
| Předmět: |
Quantitative structure–activity relationship
Elemental composition Virtual screening 010405 organic chemistry Organic Chemistry Enthalpy Oxide [CHIM.CATA] Chemical Sciences/Catalysis [CHIM.CATA]Chemical Sciences/Catalysis 010402 general chemistry Heterogeneous catalysis 01 natural sciences Combinatorial chemistry 0104 chemical sciences Computer Science Applications Catalysis Propene chemistry.chemical_compound chemistry Drug Discovery Biological system |
| Zdroj: | QSAR & Combinatorial Science QSAR & Combinatorial Science, 2005, 24 (1), pp.78-93 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|