Chemical Information


Book Description

This volume contains the full text of twenty-six of the thirty-one papers given at the Montreux 1989 International Chemical Information Conference in Montreux, Switzerland between 26 and 28 September 1989. The five papers omitted were due to their late completion and subsequent unavailability for incorporation in this volume. Of the twenty-six papers included, all but three were delivered to Infonortics in diskette form between 1 July and 1 August 1989; by 17 August 1989 the 310 pages of text and figures were typeset and scanned graphics inserted. By 26 September 1989 all copies were printed in England and delivered to the Montreux Congress Centre in Switzerland. The rapid and efficient process reflects creditably on all parties concerned, especially on the authors who followed assiduously the detailed instructions concerning presentation they were given. Conventional publishing is not so rapid, but conventional publishing does give time for authors to proof-read their texts, make correc tions and add material, and gives time for the publisher to index the work thoroughly and completely. The current Proceedings have not been proof-read by the authors, nor is there an index. I hope that readers will appreciate this trade-off between currency and thoroughness and will recognise some of the limitations imposed by publishing proceedings at the same time the conference is held. H.R. Collier Infonortics Ltd., August 1989 Caine, Wiltshire, England v Table of Contents Chemical information as a commercial marketplace E. Garfield ..•.•.•••..........•.•...•............•.•...•.




Computers in Chemical Education and Research


Book Description

The impact of computers on all rea1ms of Chemistry has been one of the most important factors in the deve10pment of this science during the last years. In recognition of this fact, in 1971, the "First International Conference on Computers in Chemi ca1 Research and Education", was held at DeKa1b, I11inois, USA. A second Conference took p1ace in Ljub1jana, Yugos1avia in 1973 and this third Conference in Caracas, Venezuela, in 1976. The aim of these conferences was to provide a high level forum for the 1eading researchers to exchange information at the frontiers of present day computer app1ications to the different fie1ds of Chemistry. The present "Third International Conference on Computers in Chemica1 Research, Education and Techno10gy", whose proceedings are pub1ished in the present vo1ume, was conceived, by means of aseries of invited 1ectures, as a survey of the present-date state of the art in some of the most relevant areas of computer app1ications in Chemistry.




Chemoinformatics


Book Description

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.




Computer Chemistry


Book Description

Computer Chemistry illustrates the methods and philosophies of how a computer can be instructed to "understand" chemical facts, formulas and rules. It focuses on discussions of all of the major sections in both theoretical framework and practical application through examples. It includes the Synthesis Design Systems for the simulation of chemical reactions, the Structure Elucidation Systems for the interpretation of spectral data, the Molecular Modelling Systems for the visualization of chemical structures and the calculation of physico-chemical parameters.




PCs for Chemists


Book Description

The book first introduces the reader to the fundamentals of experimental design. Systems theory, response surface concepts, and basic statistics serve as a basis for the further development of matrix least squares and hypothesis testing. The effects of different experimental designs and different models on the variance-covariance matrix and on the analysis of variance (ANOVA) are extensively discussed. Applications and advanced topics (such as confidence bands, rotatability, and confounding) complete the text. Numerous worked examples are presented. The clear and practical approach adopted by the authors makes the book applicable to a wide audience. It will appeal particularly to those with a practical need (scientists, engineers, managers, research workers) who have completed their formal education but who still need to know efficient ways of carrying out experiments. It will also be an ideal text for advanced undergraduate and graduate students following courses in chemometrics, data acquisition and treatment, and design of experiments.




Computers in Analytical Chemistry


Book Description

This text is primarily intended for readers who have some background in chemistry and who wish to find out more about the ways in which computers and electronics are influencing the techniques of observing chemical systems, the acquisition of data, its storage, and its transmission from one location to another. Many important concepts - such as interfacing, data collection, data bases, information services and computer networks - are covered in an easily assimilated and comprehensive way.




Statistical Methods for Pharmaceutical Research Planning


Book Description

This book focuses on statistical methods which impinge more or less directly on the decisions that are made during the course of pharmaceutical and agro-chemical research, considering the four decision-making areas.