Not Counting on Computers
Covers the development of knowledge-based, and related, expert systems in chemistry and toxicology. This book shows how computers can work with qualitative information where precise numerical methods are not satisfactory.
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.
Artificial intelligence - making use of reasoning; Synthesis Planning by Computer; Other Programs to Support Chemical Synthesis Planning; International Repercussions of the Harvard LHASA Project; Structure Representation; Structure, Sub-Structure, and Super-Structure Searching; Protons That Come and Go; Aromaticity and Stereochemistry; DEREK - Predicting Toxicity; Other Alert-Based Toxicity Prediction Systems; Rule Discovery; The 2D-3D Debate; Making Use of Reasoning - Derek for Windows; Predicting Metabolism; Relative Reasoning; Predicting Biodegradation; Other Applications and Potential Applications of Knowledge-Based Prediction in Chemistry; Evaluation and Validation of Knowledge-Based Systems; Combining Predictions; A Subjective View of the Future.