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enllacos_rmn [2018/04/04 15:23] miquel [Compostos orgànics] |
enllacos_rmn [2021/08/27 16:50] miquel [Llocs wiki] |
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* [[http:// | * [[http:// | ||
+ | * [[http:// | ||
+ | * Best Practices | ||
+ | * Chemometrics (Portal Chair: Yulia Monakhova) | ||
+ | * Nomenclature (Portal Chair: John Warren) | ||
+ | * Quantitative NMR (Portal Chair: Elina Zailer) | ||
+ | * 1H High-Precision Quantification | ||
+ | * Reference Material and Data (Portal Co-chairs: Michael Maiwald and Kevin Millis) | ||
* [[http:// | * [[http:// | ||
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==== Predicció de desplaçaments químics ==== | ==== Predicció de desplaçaments químics ==== | ||
- | * [[http:// | + | === nmrshiftdb === |
- | | + | |
- | | + | [[http:// |
- | * [[http:// | + | |
- | * Aquest enllaç està estretament relacionat amb el programa [[http:// | + | === NMRdb === |
- | | + | |
+ | [[http:// | ||
+ | |||
+ | :info: There is a [[http:// | ||
+ | |||
+ | === NMRPREDICT-Server === | ||
+ | |||
+ | [[http:// | ||
+ | * [[http:// | ||
+ | * Aquest enllaç està estretament relacionat amb el programa [[http:// | ||
+ | |||
+ | === ACD/Labs i-Lab === | ||
+ | |||
+ | [[http:// | ||
==== Predicció de propietats químiques ==== | ==== Predicció de propietats químiques ==== | ||
* [[http:// | * [[http:// | ||
+ | * [[https:// | ||
+ | * Scatter plots, box plots, bar charts and pie charts not only visualize numerical or category data, but also show trends of multiple scaffolds or compound substitution patterns. | ||
+ | * Chemical descriptors encode various aspects of chemical structures, e.g. the chemical graph, chemical functionality from a synthetic chemist’s point of view or 3-dimensional pharmacophore features. These allow for fundamentally different types of molecular similarity measures, which can be applied for many purposes including row filtering and the customization of graphical views. | ||
+ | * DataWarrior supports the enumeration of combinatorial libraries as the creation of evolutionary libraries. Compounds can be clustered and diverse subsets can be picked. | ||
+ | * Calculated compound similarities can be used for multidimensional scaling methods, e.g. Kohonen nets. | ||
+ | * Physicochemical properties can be calculated, structure activity relationship tables can be created and activity cliffs be visualized. | ||
==== Metabolòmica ==== | ==== Metabolòmica ==== | ||
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===== Programari d' | ===== Programari d' | ||
+ | * [[https:// | ||
* [[http:// | * [[http:// | ||
* [[http:// | * [[http:// | ||
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* **evaluation** of the best source of molecules for their projects based upon suppliers' | * **evaluation** of the best source of molecules for their projects based upon suppliers' | ||
* **expedition** of their drug discovery programs by reducing the barriers, time and costs associated to acquiring molecules. | * **expedition** of their drug discovery programs by reducing the barriers, time and costs associated to acquiring molecules. | ||
+ | * El portal de la [[https:// | ||
+ | * [[https:// | ||
+ | * [[https:// | ||
+ | * [[https:// | ||