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enllacos_rmn [2014/03/18 15:40] miquel [Metabolòmica] |
enllacos_rmn [2021/09/16 12:49] (current) miquel [Solvents residuals] |
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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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==== Solvents residuals ==== | ==== Solvents residuals ==== | ||
- | | + | === Websites === |
- | * I. C. Jones, G. J. Sharman, J. Pidgeon. Spectral Assignments and Reference Data. 1-H and 13-C NMR data to aid the identification and quantification of residual solvents by NMR spectroscopy | + | |
- | * H. E. Gottlieb, V. Kotlyar, A. Nudelman. NMR Chemical Shifts of Common Laboratory Solvents as Trace Impurities [[http:// | + | |
+ | |||
+ | === References === | ||
+ | |||
+ | | ||
+ | * H. E. Gottlieb, V. Kotlyar, A. Nudelman. NMR Chemical Shifts of Common Laboratory Solvents as Trace Impurities [[http:// | ||
+ | * G. R. Fulmer, A. J. M. Miller, N H. Sherden, H. E. Gottlieb, A. Nudelman, B. M. Stoltz, J. E. Bercaw, K. I. Goldberg. NMR Chemical Shifts of Trace Impurities: Common Laboratory Solvents, Organics, and Gases in Deuterated Solvents Relevant to the Organometallic Chemist. [[https:// | ||
==== Compostos orgànics ==== | ==== Compostos orgànics ==== | ||
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* [[http:// | * [[http:// | ||
* [[http:// | * [[http:// | ||
+ | * [[https:// | ||
+ | * A repository for building blocks and interaction parameter files for molecules described using GROMOS force fields. | ||
+ | * An automated builder to help generate building blocks for novel molecules, compatible with the GROMOS 54A7 force field and in formats appropriate for the GROMACS, GROMOS and LAMMPS simulation packages and CNS, Phenix, CCP4 and Refmac5 X-ray refinement packages. | ||
+ | * A system topology file converter to generate AMBER topologies from GROMOS topologies. | ||
+ | * Refined geometries for molecules within the repository. | ||
+ | * Equilibrated starting coordinates for a range of biologically important systems. | ||
==== 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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* [[http:// | * [[http:// | ||
* [[http:// | * [[http:// | ||
+ | * [[http:// | ||
=== BioCyc === | === BioCyc === | ||
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[[http:// | [[http:// | ||
+ | === MetaboHunter === | ||
+ | |||
+ | [[http:// | ||
+ | * MetaboHunter: | ||
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===== Programari d' | ===== Programari d' | ||
+ | * [[https:// | ||
* [[http:// | * [[http:// | ||
* [[http:// | * [[http:// | ||
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* [[http:// | * [[http:// | ||
* [[http:// | * [[http:// | ||
+ | * [[https:// | ||
+ | * **exploration** of unchartered chemical and biological space with our database of over 8 million compounds available from our global network of trusted 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. | ||
+ | * El portal de la [[https:// | ||
+ | * [[https:// | ||
+ | * [[https:// | ||
+ | * [[https:// | ||