Chemoinformatics: A Textbook

ISBN-13: 9783527306817 / Angielski / Twarda / 2003 / 680 str.

Johann Gasteiger; Thomas Engel

Opis

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.

Recenzje

"The Handbook of Chemoinformatics is the first reference work to be exclusively devoted to this developing field from data to knowledge, and will set the standard as the premier information source for the next decade. This handbook is a must read for experts as well as students of chemistry and biology...rich in content...should find a place in every chemoinformaticians desk and every university library in the world..."

M. Karthikeyan of the Digital Information Resource Center, National Chemical Laboratory, Pune, India
www.review.molecularsociety.org, 18 June 2004

"...certainly fills an empty niche...well written...the referencing and provided links are an excellent resource..." (Journal of Chemoetrics, Vol.18, No.6 June 2004)

"...certainly fills an empty niche...well written...the referencing and provided links are an excellent resource..."

Journal of Chemoetrics, Vol.18, No.6 June 2004

Spis treści

Introduction
Representation of Molecular Structures
Representation of Chemical Reactions
Search Methods
The Data
Databases/Datasources
Calculation of Physicochemical Effects
Calculation of Structure Descriptors
Methods for Data Analysis
Applications
Future Directions

O autorze

Johann Gasteiger is the recipient of the 1991 Gmelin–Beilstein Medal of the German Chemical Society of 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 specialist in chemoinformatics.

Blurb

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.