By Johann Gasteiger, Thomas Engel
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 assets in Chemistry (pages 227–290): Dr. Thomas Engel
Chapter 6 looking Chemical constructions (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 tools for info research (pages 439–485): U. Burkard
Chapter 10 functions (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
Read Online or Download Chemoinformatics: A Textbook PDF
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Additional resources for Chemoinformatics: A Textbook
In essence, these fundamental questions all boil down to having to predict a property, be it physical, chemical, or biological, of a chemical compound or an ensemble of compounds, such as the starting materials of a chemical reaction. In order to make predictions one has to have passed through a process of learning. There exist two different types of learning: deductive and inductive. In deductive learning one must have a fundamental theory that allows one to make inferences and to calculate the property of interest.
Information: if data are put into context with other data, we call the result information. The measurement of the biological activity of a compound gains in value if we also know the molecular structure of that compound. Knowledge: obtaining knowledge needs some level of abstraction. Many pieces of information are ordered in the framework of a model; rules are derived from a sequence of observations; predictions can be made by analogy. Figure 1-6. From data through information to knowledge. Figure 1-6 illustrates this hierarchy in going from data through information to knowledge.
1 2 Representation of Chemical Compounds Table 2-4. Some basic definitions for graph theory. Graph theory term Graph Nodes (dots) are adjacent when they are connected by the same edge. , with digits), the graph is termed labeled. In the example, node 1 is adjacent to node 2 but not to node 3. 1 2 3 The degree (or valency) of a node is determined by the number of distinct edges that end in a given node. , nodes 1 and 3 have the degree 1, and node 2 has the degree 2). g. a is incident to 1 and 2).