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100a Judson, Phillip4 aut
2451 0a Knowledge-based Expert Systems in Chemistryh [Elektronisk resurs]b Not counting on computers / Philip Judson
264 1a Cambridge :b Royal Society of Chemistry,c [2009]
264 4a ©2009
300 a online resource (x, 212 pages)b illustrations
490a RSC Theoretical and Computational Chemistry Series,x 2041-319X ;v 1
500 a Book
505a 1. Artificial Intelligence : Making Use of Reasoning -- 2. Synthesis Planning by Computer -- 3. Other Programs to Support Chemical Synthesis Planning -- 4. International Repercussions of the Harvard LHASA Project -- 5. Structure Representation -- 6. Structure, Sub-Structure and Super-Structure Searching -- 7. Protons that Come and Go -- 8. Aromaticity and Stereochemistry -- 9. DEREK : Predicting Toxicity -- 10. Other Alert-Based Toxicity Prediction Systems -- 11. Rule Discovery -- 12. The 2D–3D Debate -- 13. Making Use of Reasoning: Derek for Windows -- 14. Predicting Metabolism -- 15. Relative Reasoning -- 16. Predicting Biodegradation -- 17. Other Applications and Potential Applications of Knowledge-Based Prediction in Chemistry -- 18. Evaluation and Validation of Knowledge-Based Systems -- 19. Combining Predictions -- 20. A Subjective View of the Future
520 a 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.
599 a EBZ
650 0a Expert systems (Computer science)
650 0a Chemistryx Data processing
650 4a SCIENCE / Chemistry / Clinical
7760 8i Printt Knowledge-based Expert Systems in Chemistry: Not Counting on Computers (RSC Theoretical and Computational Chemistry Series)z 978-0-85404-160-2
830 0a RSC Theoretical and Computational Chemistry Series,x 2041-319X ;v 1
8564 2u http://dx.doi.org/10.1039/9781847559807z Table of contents
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