Chemoinformatics : a textbook

This First Work To Be Devoted Entirely To This Increasingly Important Field, The Textbook Provides Both An In-depth And Comprehensive Overview Of This Exciting New Area. Edited By Johann Gasteiger And Thomas Engel, The Book Provides An Introduction To The Representation Of Molecular Structures And Reactions, Data Types And Databases/data Sources, Search Methods, Methods For Data Analysis As Well As Such Applications As Structure Elucidation, Reaction Simulation, Synthesis Planning And Drug Design. A Hands-on Approach With Step-by-step Tutorials And Detailed Descriptions Of Software Tools And Internet Resources Allows Easy Access For Newcomers, Advanced Users And Lecturers Alike. For A More Detailed Presentation, Users Are Referred To The Handbook Of Chemoinformatics, Which Will Be Published Separately. Johann Gasteiger Is The Recipient Of The 1991 Gmelin-beilstein Medal Of The German Chemical Society For Achievements In Computer Chemistry, And The Herman Skolnik Award Of The Division Of Chemical Information Of The American Chemical Society (acs) In 1997. Thomas Engel Joined The Research Group Headed By Johann Gasteiger At The University Of Erlangen-nuremberg And Is A Specialist In Chemoinformatics. Representation Of Chemical Compounds -- Representation Of Chemical Reactions -- The Data -- Databases And Data Sources In Chemistry -- Searching Chemical Structures -- Calculation Of Physical And Chemical Data -- Calculation Of Structure Descriptors -- Methods For Data Analysis -- Applications -- Future Directions. Johann Gasteiger, Thomas Engel (eds.). Includes Bibliographical References And Index. The new discipline of chemoinformatics covers the application of computer-assisted methods to chemical problems such as information storage and retrieval, the prediction of physical, chemical or biological properties of compounds, spectra simulation, structure elucidation, reaction modeling, synthesis planning and drug design. The first work to be devoted entirely to this increasingly important field, the Textbook provides both an in-depth and comprehensive overview of this exciting new area. Both newcomers and advanced users as well as lecturers will find here a profound and comprehensive overview of this increasingly important field.Edited by Johann Gasteiger and Thomas Engel (University of Erlangen-Nuremberg, Germany), the Textbook provides an introduction to the representation of molecular structures and reactions, data types and databases/data sources, search methods, methods for data analysis as well as such applications as structure elucidation, reaction simulation, synthesis planning and drug design. A hands on approach with step-by-step tutorials and detailed descrip tions of software tools and Internet resources allows easy access for beginners as well as for experienced users.For more detailed presentation, users are referred to the Handbook of Chemoinformatics, which will be published separately

This first work to be devoted entirely to this increasingly important field, the "Textbook" provides both an in-depth and comprehensive overview of this exciting new area.
Edited by Johann Gasteiger and Thomas Engel, the book provides an introduction to the representation of molecular structures and reactions, data types and databases/data sources, search methods, methods for data analysis as well as such applications as structure elucidation, reaction simulation, synthesis planning and drug design. A "hands-on" approach with step-by-step tutorials and detailed descriptions of software tools and Internet resources allows easy access for newcomers, advanced users and lecturers alike.
For a more detailed presentation, users are referred to the "Handbook of Chemoinformatics", which will be published separately. Johann Gasteiger is the recipient of the 1991 Gmelin-Beilstein Medal of the German Chemical Society for Achievements in Computer Chemistry, and the Herman Skolnik Award of the Division of Chemical Information of the American Chemical Society (ACS) in 1997.
Thomas Engel joined the research group headed by Johann Gasteiger at the University of Erlangen-Nuremberg and is a specialist in chemoinformatics.

Content: Chapter 1 Introduction (pages 1–13): Prof. Dr. Johann Gasteiger Chapter 2 Representation of Chemical Compounds (pages 15–168): Dr. Thomas Engel Chapter 3 Representation of Chemical Reactions (pages 169–202): Prof. Dr. Johann Gasteiger Chapter 4 The Data (pages 203–226): Giorgi Lekishvili Chapter 5 Databases and Data Sources in Chemistry (pages 227–290): Dr. Thomas Engel Chapter 6 Searching Chemical Structures (pages 291–318): Nikolay Kochev, Valentin Monev and Ivan Bangov Chapter 7 Calculation of Physical and Chemical Data (pages 319–400): Chapter 8 Calculation of Structure Descriptors (pages 401–437): Lothar Terfloth Chapter 9 Methods for Data Analysis (pages 439–485): U. Burkard Chapter 10 Applications (pages 487–622): Thomas Kleinoder, Aixia Yan, Simon Spycher, Markus Hemmer, Joao Aires de Sousa and Lothar Terfloth Chapter 11 Future Directions (pages 623–625): Prof. Dr. Johann Gasteiger Chemoinformatics is a fairly new name for a discipline that, as we shall soon see, has been around for quite a while.