ARTIFICIAL NEURAL NETWORKS FOR COMPUTER-BASED MOLECULAR DESIGN

The theory of artificial neural networks is briefly reviewed focusing on supervised and unsupervised techniques which have great impact on c urrent chemical applications. An introduction to molecular descriptors and representation schemes is given. In addition, worked examples of recent advances in this field are highlighted and pioneering publicati ons are discussed. Applications of several types of artificial neural networks to compound classification; modelling of structure-activity r elationships, biological target identification, and feature extraction from biopolymers are presented and compared to other techniques. Adva ntages and limitations of neural networks for computer-aided molecular design and sequence analysis are discussed. (C) 1998 Elsevier Science Ltd. All rights reserved.