PubChem

Résumé

PubChem est une banque de données américaine de molécules chimiques gérée par le National Center for Biotechnology Information (NCBI), branche de la Bibliothèque nationale de médecine des États-Unis sous l'autorité des National Institutes of Health (NIH). PubChem répertorie plusieurs millions de composés en mettant gratuitement en ligne, pour chaque substance, une grande quantité de données de divers ordres : chimique, biochimique, pharmacologique, production, toxicologique, environnemental Des accès aux données de PubChem sont possibles par des langages de script tels que Python, Ruby ou Perl. Notes et références Liens externes * ** Page de recherche ** FAQ ** Aide Catégorie:Base de données bioinformatiques Catégorie:Base de données chimiques Catégorie:Ressource en médecine Catégo

Source officielle

https://fr.wikipedia.org/wiki/PubChem

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Publications associées (25)

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Cours associés (2)

Presentation of selected signalling pathways with emphasis on both the mechanism of action of the molecules involved, molecular interactions and the role of their spatio-temporal organization within the cell, considering cellular dimensions and conditions.

The course provides an introduction to supramolecular chemistry. In addition, current trends are discussed using recent publications in this area.

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Exploring the Chemical Space of Known and Unknown Organic Small Molecules at www.gdb.unibe.ch

Jean-Louis Reymond

Organic small molecules are of particular interest for medicinal chemistry since they comprise many biologically active compounds which are potential drugs. To understand this vast chemical space, we are enumerating all possible organic molecules to create the chemical universe database GDB, which currently comprises 977 million molecules up to 13 atoms of C, N, O, Cl and S. Furthermore, we have established a simple classification method for organic molecules in form of the MQN (molecular quantum numbers) system, which is an equivalent of the periodic system of the elements. Despite its simplicity the 42 dimensional MQN system is surprisingly relevant with respect to bioactivity, as evidenced by the fact that groups of biosimilar compounds form close groups in MQN space. The MQN space of the known organic molecules in Pub Chem and of the unknown molecules in the Chemical Universe Database GDB-13 can be searched interactively using browser tools freely accessible at www.gdb.unibe.ch.

2011

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MQN-Mapplet: Visualization of Chemical Space with Interactive Maps of Drug Bank, ChEMBL, Pub Chem, GDB-11, and GDB-13

Jean-Louis Reymond

The MQN-mapplet is a Java application giving access to the structure of small molecules in large databases via color-coded maps of their chemical space. These maps are projections from a 42-dimensional property space defined by 42 integer value descriptors called molecular quantum numbers (MQN), which count different categories of atoms, bonds, polar groups, and topological features and categorize molecules by size, rigidity, and polarity. Despite its simplicity, MQN-space is relevant to biological activities. The MQN-mapplet allows localization of any molecule on the color-coded images, visualization of the molecules, and identification of analogs as neighbors on the MQN-map or in the original 42-dimensional MQN-space. No query molecule is necessary to start the exploration, which may be particularly attractive for nonchemists. To our knowledge, this type of interactive exploration tool is unprecedented for very large databases such as Pub Chem and GDB-13 (almost one billion molecules). The application is freely available for download at www.gdb.unibe.ch.

Amer Chemical Soc2013

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Perfluorinated alkoxyaluminate salts of cationic Bronsted acids: Synthesis, structure, and characterization of [H(OEt2)2][Al{OC(CF3)3}4] and [H(THF)2][Al{OC(CF3)3}4]

Andreas Reisinger

The strong cationic Bronsted acids [H(OEt2)2][Al{OC(CF3)3}4] (1) and [H(THF)2][Al{OC(CF3)3}4] (2) were prepd. in up to 95% yield by reacting stoichiometric amts. of di-Et ether/THF solns. of Li[Al{OC(CF3)3}4] and HX (X = Cl, Br), removing the solvent, and extg. the residue with CH2Cl2. Compds. 1 and 2 were characterized by multinuclear NMR and IR spectroscopy as well as by their single crystal x-ray structures and addnl. quantum chem. calcns. The cation in 1 probably contains an unsym. O-H...O hydrogen bond, while in 2 the protic hydrogen atom was not found in the difference Fourier map. From an anal. of all published [H(OEt2)2]+ structures, for an unsym. H-bridge further rearrangement of the structure occurs leading to the structural type III that may formally be viewed as ethanol coordinating to an Et cation. This point of view has hitherto been neglected in the discussion of the nature of short, strong, low-barrier H-bonds, although it needs to be accounted for. Both 1 and 2 are suitable starting materials to introduce the weakly coordinating and chem. very robust [Al{OC(CF3)3}4]- anion by protonolysis. [on SciFinder (R)]

2005

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