Quantitative structure-activity relationship studies using Gaussian processes.
A Gaussian process method (GPM) is described and applied to the production of some QSAR models. These models have the potential to solve a number of problems which arise in QSAR modeling in that no parameters have to be supplied and only one hyperparameter is used in finding the optimal solution. The application of the method to QSAR is illustrated using data sets of compounds active at the benzodiazepine and muscarinic receptors as well as the data set of the toxicity of substituted benzenes to the ciliate, Tetrahymena Pyriformis.
Burden
F R
FR
School of Chemistry, Monash University, Victoria 3800, Australia. frank.burden@sci.monash.edu.au