By Johann Gasteiger, Thomas Engel
Chapter 1 creation (pages 1–13): Prof. Dr. Johann Gasteiger
Chapter 2 illustration of chemical substances (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 knowledge assets 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 facts (pages 319–400):
Chapter eight Calculation of constitution Descriptors (pages 401–437): Lothar Terfloth
Chapter nine tools 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
1 Introduction Chemistry, like any scientific discipline, relies heavily on experimental observations, and therefore on data. Until a few years ago, the usual way to publish information on recent scientific developments was to release it in books or journals. In chemistry, the enormous increase in the number of compounds and the data concerning them resulted in increasingly ineffective data-handling, on the side of the producers as well as the users. One way out of this disaster is the electronic processing, by computer methods, of this huge amount of data available in chemistry.
Such a fundamental theory does exist for chemistry: quantum mechanics. The dependence of the property of a compound on its three-dimensional structure is given by the SchroÈdinger equation. Great progress has been made both in the de- 1 Introduction velopment of the theory and in advances in hardware and software technology, which now allows the calculation of many interesting properties of chemical compounds of fairly reasonable size with high accuracy. However, there are large areas of interest in chemistry that are still beyond a theoretical treatment, either for lack of development of the underlying theory, or for requiring too much computation time with present-day computer technology.
Different line notations for the structure diagram of phenylalanine. 1 Wiswesser Line Notation The Wiswesser Line Notation (WLN) was introduced in 1946, in order to organize and to systematically describe the cornucopia of compounds in a more concise manner. A line notation represents a chemical structure by an alphanumeric sequence, which significantly simplifies the processing by the computer [9±11]. In many cases the WLN uses the standard symbols for the chemical elements. 3 Line Notations Table 2-1.