The search for novel, biologically active materials is a major goal of many of the biotechnology based industrial companies. These include pharmaceutical, agrochemical and food companies seeking new drugs, pesticides, flavours and aromas. In the past, the process of identifying new compounds has been based on low throughput biological screening of compounds developed and synthesised by organic chemists using traditional procedures. Although many valuable products have resulted from this approach, recent developments in information technology, mathematical algorithms and robotics appear to offer alternative approaches which may eventually prove to be more cost-effective. This book describes the impact that these new design procedures are having on the discovery process Table Of Contents: ForewordComputer-aided drug design: facts and fictions1The use of in vitro and in vivo bioassays to screen for novel agrochemicals: approaches to experimental design15Screening and rational drug design - competitive or complementary?37PASS: Computerized prediction of biological activity spectra for chemical substances47The role of molecular similarity in lead generation57Flexible three-dimensional database searching for the identification of novel lead compounds67The histamine H[subscript 2] receptor as a tool for medicinal chemists77Chemometric methods in drug design: tale or tool?89Artificial neural networks as an alternative to statistics99Computer assisted drug design and biotechnology: a case study on lead optimization related to breast cancer therapy109The role of binding studies in the design of bioactive molecules119Non-peptide angiotensin II receptor antagonists: PCA & PLS analyses employing different types of 3D molecular descriptors127Drug-membrane interaction and accumulation, conformation, efficacy and resistance137Physiologic based pharmacokinetic modelling and QSAR147Artificial intelligence: the use of computer methods in the prediction of metabolism and toxicity153E