Chemoinformatics: A Textbook
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 Molecular Structures
Representation of Chemical Reactions
Calculation of Physicochemical Effects
Calculation of Structure Descriptors
Methods for Data Analysis
Thomas Engel joined the research group headed by Johann Gasteiger at the University of Erlangen-Nuremberg and is specialist in chemoinformatics.
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