Phillip Judson 
Knowledge-Based Expert Systems in Chemistry [PDF ebook] 
Not Counting on Computers

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 Hazard Expert; Top Kat 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?

Walter Thiel studied chemistry at the University of Marburg (West Germany) from 1966 to 1971, where he subsequently obtained his doctorate with A. Schweig in 1973. After a post-doctoral stint at the University of Texas at Austin with M. J. S. Dewar (1973–1975), he obtained his habilitation from the University of Marburg in 1981. He was appointed Professor of Theoretical Chemistry at the University of Wuppertal (West Germany) in 1983 and Professor of Chemistry at the University of Zurich (Switzerland) in 1992. In 1987 he was a visiting professor at the University of California at Berkeley. Since 1999, he is a director at the Max Planck Institute for Coal Research in Mülheim an der Ruhr (Germany) and an honorary professor at the neighbouring University of Düsseldorf (Germany) since 2001.