Knowledge-based Expert Systems in Chemistry

The author studied chemistry at the University of Manchester before working on the synthesis of novel herbicides and fungicides for Fisons Ltd at Chesterford Park Research Station near Saffron Walden. His PhD at the University of Surrey was on chemical synthesis. He took an interest in knowledge-based computer systems and became Head of Chemical Information and Computing for Schering Agrochemicals Ltd. 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, Meteor, and Zeneth systems for predicting chemical toxicity, metabolism, and chemical degradation. Although semi-retired, he continues to contribute to research and development work at Lhasa Limited in his role as Scientific Advisor and is working in a project on synthetic accessibility led by scientists at the US Niational Institutes of Health. He developed and maintains software for chemical hazard classification and chemical safety data sheet management, Harmoneus and Prometheus, which are supplied by Hibiscus plc. He has published over eighty scientfic papers, posters and book chapters. His hobbies include climbing and caving and he has published articles about international caving expeditions that he has taken part in.

• Artificial Intelligence – Making Use of Reasoning;Synthesis Planning by Computer;Other Programs to Support Chemical Synthesis Planning;International Repercussions of the Harvard LHASA Project;Current Interest in Synthesis Planning by Computer;Structure Representation;Structure, Substructure and Superstructure Searching;Protons That Come and Go;Aromaticity and Stereochemistry;DEREK – Predicting Toxicity;Other Alert-based Toxicity Prediction Systems;Rule Discovery;The 2D–3D Debate;Making Use of Reasoning: Derek for Windows;Predicting Metabolism;Relative Reasoning;Predicting Biodegradation;Other Applications and Potential Applications of Knowledge-based Prediction in Chemistry;Combining Predictions;The Adverse Outcome Pathways Approach;Evaluation of Knowledge-based Systems;Validation of Computer Predictions;Artificial Intelligence Developments in Other Fields;A Subjective View of the Future