This book reports orb a symposium held as part of the 207th national meeting of the American Chemical Society, San Diego, March 1994. The aim of the symposium series is to provide a rapid means of publication and, given that these papers are peer reviewed, this appears to have been achieved for this volume. The contents are evenly (divided between agrochemicals, materials and pharmaceuticals and thus about one-third of the volume will be directly relevant to a researcher involved in one of these fields. Some of the topics, however, are of more general interest, for example the effect of tautomeric equilibria on hydrophobicity (A. J. Leo), experimental design in organic synthesis (L. H. Brannigan et al.), the use of predictive toxicology in the design of new chemicals (V. K. Gombar and K. Enslein) and the use of genetic algorithms in computer-aided molecular design (V. Venkatasubramanian et d.). Other papers which present an example from a particular field contain sufficient information to provide a useful practical guide to particular computational techniques. As a result this volume should be of interest to many who may use computer-aided molecular design (CAMD), whatever their field 01' work.
The methodology covered in this book is very varied including 'classical' QSAR using regression analysis, 3-D QSAR (CoMFA and HASL), semi-empirical and ab initio quantum mechanics calculations, molecular dynamics simulations, multivariate statistics, expert systems and genetic algorithms. The examples are similarly varied and covcr theoretical studies of explosives and corrosion, model ling drug diffusion in membranes, the inclusion of metabolism and toxicology in design and the simultaneous analysis of in-vivo and in-vitro data. In the preface the editors highlight a commonly posed question about computer-aided molecular design-'What new products have arisen as a result of CAMD?.