Chemoinformatics: A Textbook by Johann Gasteiger, Thomas Engel

By Johann Gasteiger, Thomas Engel

Content material:
Chapter 1 advent (pages 1–13): Prof. Dr. Johann Gasteiger
Chapter 2 illustration of chemicals (pages 15–168): Dr. Thomas Engel
Chapter three illustration of Chemical Reactions (pages 169–202): Prof. Dr. Johann Gasteiger
Chapter four the knowledge (pages 203–226): Giorgi Lekishvili
Chapter five Databases and information resources in Chemistry (pages 227–290): Dr. Thomas Engel
Chapter 6 looking Chemical buildings (pages 291–318): Nikolay Kochev, Valentin Monev and Ivan Bangov
Chapter 7 Calculation of actual and Chemical info (pages 319–400):
Chapter eight Calculation of constitution Descriptors (pages 401–437): Lothar Terfloth
Chapter nine equipment for information research (pages 439–485): U. Burkard
Chapter 10 purposes (pages 487–622): Thomas Kleinoder, Aixia Yan, Simon Spycher, Markus Hemmer, Joao Aires de Sousa and Lothar Terfloth
Chapter eleven destiny instructions (pages 623–625): Prof. Dr. Johann Gasteiger

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Extra info for Chemoinformatics: A Textbook

Example text

Genomics methods are being developed to identify protein targets for novel drug candidates. Drugs, on the other hand, will always be fairly small molecules, and chemoinformatics methods are being developed to find new lead structures and to optimize them into drug candidates (Figure 1-5). Figure 1-5. The cooperation of bioinformatics and chemoinformatics. In this book, we concentrate largely on methods for the computer manipulation of small and medium-sized molecules, molecules of up to a few hundred or thousand atoms.

6. Commas separate branches and substituents. Applications ROSDAL is used in the Beilstein-DIALOG system [17] as a data exchange format. The code can represent not only full structures and substructures but also some generic structures. A structure drawn by a molecular editor (such as ISIS Draw) can be translated by the data conversion program AutoNom into a IUPAC name, and vice versa, by exchanging structure information through a ROSDAL string [18, 19]. 3 The SMILES Coding In 1986, David Weininger created the SMILES (Simplified Molecular Input Line Entry System) notation at the US Environmental Research Laboratory, USEPA, Duluth, MN, for chemical data processing.

The systematic classification of compounds according to their properties, the structure theory (developed around 1850), and experimental techniques induced an improved understanding of the structure of a molecule. This eventually led to the assignment to compounds of the well-known structure diagrams and the 3D arrangement of the molecules (Figure 2-1). The 2D graphical representation of chemical structures in structure diagrams can be considered to be the universal ªnatural languageº of chemists.

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