ADMET property prediction: The state of the art and current challenges
Summary This article discusses Quantitative Structure – Activity relationships (QSAR) methods to predict absorption, distribution, metabolism, excretion and toxicity (ADMET)…
In this article, Olga describes how we extend the application of Gaussian Processes technique to classification problems. These computational techniques underpin some of the core predictive modelling methods within StarDrop.
Abstract
In this article Olga describes how we extend the application of Gaussian Processes technique to classification problems. We explore two approaches, an intrinsic Gaussian Processes classification technique and a probit treatment of the Gaussian Processes regression method. Here we describe the basic concepts of the methods and apply these techniques to building category models of blood-brain barrier penetration and hERG inhibition. We also compare performance of Gaussian Processes for classification to other known computational methods, namely decision trees, bagging and probit PLS.
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