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…mehr
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.
Philip Judson studied chemistry at the University of Manchester before working on the synthesis of novel herbicides and fungicides for Fisons. When computing started being used in chemistry he made a change of career which later led to his becoming Head of Chemical Information and Computing for Schering AG. He was one of the founders of Lhasa Limited, a not-for-profit company specialising in knowledge-based expert systems in chemistry including the widely-used Derek for Windows system for predicting chemical toxicity. His research interests centre on the use of non-numerical reasoning methods for computer prediction of chemical toxicity, metabolism, and degradation. He developed and maintains software for chemical hazard classification and material safety data sheet management which are supplied by his company, Lexeus Limited.
Inhaltsangabe
Introduction Knowledge Based Approach to Synthesis Planning EROS and CAMEO Spin off from the Harvard project Structure, sub structure and super structure searching technical Structure representations Explicit and implicit hydrogen atoms Aromaticity, tautomerism, stereochemistry Predicting toxicity DEREK PHARM MATCH and TOX MATCH, Oncologic, and HazardExpert TopKat and Multicase The 2D/2.5D/3D debate Using reasoning Derek for Windows Predicting metabolism Meteor Relative reasoning Biodegradation Other potential applications Consensus modelling Evaluation and Validation Conclusions/Where now?
Introduction Knowledge Based Approach to Synthesis Planning EROS and CAMEO Spin off from the Harvard project Structure, sub structure and super structure searching technical Structure representations Explicit and implicit hydrogen atoms Aromaticity, tautomerism, stereochemistry Predicting toxicity DEREK PHARM MATCH and TOX MATCH, Oncologic, and HazardExpert TopKat and Multicase The 2D/2.5D/3D debate Using reasoning Derek for Windows Predicting metabolism Meteor Relative reasoning Biodegradation Other potential applications Consensus modelling Evaluation and Validation Conclusions/Where now?
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