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 current 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 publications are discussed. Applications of several types of artificial neural networks to compound classification, modelling of structure-activity relationships, biological target identification, and feature extraction from biopolymers are presented and compared to other techniques. Advantages and limitations of neural networks for computer-aided molecular design and sequence analysis are discussed.
Schneider
G
G
F. Hoffmann-La Roche Ltd., Pharmaceuticals Division, Basel, Switzerland. gisbert.schneider@roche.com
Wrede
P
P
D017076:Computer-Aided Design; D015195:Drug Design; D008968:Molecular Conformation; D015394:Molecular Structure; D016571:Neural Networks, Computer; D012984:Software