Knowledge-Based Expert Systems in Chemistry

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.

• 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?