Robust QSAR models using Bayesian regularized neural networks.
We describe the use of Bayesian regularized artificial neural networks (BRANNs) in the development of QSAR models. These networks have the potential to solve a number of problems which arise in QSAR modeling such as: choice of model; robustness of model; choice of validation set; size of validation effort; and optimization of network architecture. The application of the methods to QSAR of compounds active at the benzodiazepine and muscarinic receptors is illustrated.
Burden
F R
FR
CSIRO Division of Molecular Science, Private Bag 10, Clayton South MDC, Clayton, Victoria 3169, Australia.
Winkler
D A
DA
D015195:Drug Design; D016571:Neural Networks, Computer; D012044:Regression Analysis; D013329:Structure-Activity Relationship