Phillip Judson

Knowledge-Based Expert Systems in Chemistry (eBook, PDF)

Not Counting on Computers

• Format: PDF

Produktdetails

• Verlag: RSC
• Seitenzahl: 180
• Erscheinungstermin: 3. November 2009
• Englisch
• ISBN-13: 9781847559807
• Artikelnr.: 44767623

Autorenporträt

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?