
Knowledge-based Expert Systems in Chemistry
Artificial Intelligence in Decision Making
- 284 pages
- English
- ePUB (mobile friendly)
- Available on iOS & Android
About this book
There have been significant developments in the use of knowledge-based expert systems in chemistry since the first edition of this book was published in 2009. This new edition has been thoroughly revised and updated to reflect the advances.
The underlying theme of the book is still the need for computer systems that work with uncertain or qualitative data to support decision-making based on reasoned judgements. With the continuing evolution of regulations for the assessment of chemical hazards, and changes in thinking about how scientific decisions should be made, that need is ever greater. Knowledge-based expert systems are well established in chemistry, especially in relation to toxicology, and they are used routinely to support regulatory submissions. The effectiveness and continued acceptance of computer prediction depends on our ability to assess the trustworthiness of predictions and the validity of the models on which they are based.
Written by a pioneer in the field, this book provides an essential reference for anyone interested in the uses of artificial intelligence for decision making in chemistry.
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Information
Table of contents
- Cover
- Title Page
- Copyright Page
- Preface
- Contents
- Chapter 1 Artificial Intelligence – Making Use of Reasoning
- Chapter 2 Synthesis Planning by Computer
- Chapter 3 Other Programs to Support Chemical Synthesis Planning
- Chapter 4 International Repercussions of the Harvard LHASA Project
- Chapter 5 Current Interest in Synthesis Planning by Computer
- Chapter 6 Structure Representation
- Chapter 7 Structure, Substructure and Superstructure Searching
- Chapter 8 Protons That Come and Go
- Chapter 9 Aromaticity and Stereochemistry
- Chapter 10 DEREK – Predicting Toxicity
- Chapter 11 Other Alert-based Toxicity Prediction Systems
- Chapter 12 Rule Discovery
- Chapter 13 The 2D–3D Debate
- Chapter 14 Making Use of Reasoning: Derek for Windows
- Chapter 15 Predicting Metabolism
- Chapter 16 Relative Reasoning
- Chapter 17 Predicting Biodegradation
- Chapter 18 Other Applications and Potential Applications of Knowledge-based Prediction in Chemistry
- Chapter 19 Combining Predictions
- Chapter 20 The Adverse Outcome Pathways Approach
- Chapter 21 Evaluation of Knowledge-based Systems
- Chapter 22 Validation of Computer Predictions
- Chapter 23 Artificial Intelligence Developments in Other Fields
- Chapter 24 A Subjective View of the Future
- Subject Index