Not Counting on Computers: Knowledge-based Expert Systems in Chemistry (Rsc Theoretical): Volume 1 (Theoretical and Computational Chemistry Series) - Hardcover

Phillip Judson

Hardcover

ISBN 10: 0854041605 ISBN 13: 9780854041602

Publisher: Royal Society of Chemistry, 2009

Synopsis

This book is about the development of knowledge-based, and related, expert systems in chemistry and toxicology. It shows how computers can work with qualitative information where precise numerical methods are not satisfactory. As well as explaining to a reader with a knowledge of chemistry how the computer programs work, the book provides insights into how personal and political factors influence scientific progress. It provides an understanding of how predictions and judgements are being made without depending on numerical methods. It provides an excellent introduction to an exciting area of computing in chemistry which is rapidly gaining importance and will be of interest to students of all levels, scientists and academics affiliated to or working in this area.

About this title

Review:

Intelligent Design

Knowledge-Based Expert Systems in Chemistry (not counting on computers)

Philip Judson

RSC Publishing, Cambridge, UK, 2009, 211pp (HB) ISBN 9780854041602

Reviewed by Susan Boyd

This is the first book in the RSC Theoretical and computational chemistry series and itself is a pioneer in the sense that it appears to be the only book to date devoted to the development of knowledge-based expert systems in chemistry and toxicology.

The book, by its own admission, is aimed at practising computational and theoretical chemists, and students of these subjects. At first glance, I expected quite a dry textbook, but I was very pleasantly surprised as I meandered through the first couple of chapters. In fact, alongside the scientific detail, the book provides an engaging history of not only knowledge-based systems in chemistry, but also of the wider context of chemoinformatics, describing the key individuals instrumental in defining the science we now regard

From the Back Cover:

This is currently the only book available on the development of knowledge-based, and related, expert systems in chemistry and toxicology. Written by a pioneer in the field, it shows how computers can work with qualitative information where precise numerical methods are not satisfactory. An underlying theme is the current concern in society about the conflicts between basing decisions on reasoned judgements and wanting precise decisions and measurable effectiveness. As well as explaining how the computer programs work, the book provides insights into how personal and political factors influence scientific progress. The introduction of regulations such as REACH in Europe and modifications to UN and OECD Guidelines on assessment of chemical hazard mean that the use of toxicity prediction is at a turning point. They put a heavy burden on the chemical industry but, for the first time, allow for the use of computer prediction to support or replace in vivo and in vitro experiments. There is increasing recognition among scientists and regulators that qualitative computer methods have much to offer and that in some circumstances they may be more reliable and informative than quantitative methods. This excellent introduction to a field where employment opportunities are growing is aimed at students, scientists and academics with a knowledge of chemistry.

About this edition

• Publisher: Royal Society of Chemistry
• Publication date: 2009
• ISBN 10: 0854041605
• ISBN 13: 9780854041602
• Binding: Hardcover
• Number of pages: 222