Summary In this study, the researchers look to solve classification quantitative structure−activity relationship (QSAR) modelling problems using Gaussian processes. They…
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This model calculates the “exact mass” of a molecule based upon the masses of the most abundant isotopes of its…
In J. Med. Chem., 2000, 43 (20), pp 3714–3717, Ertl et al. propose the calculation of two polar surface area values, the first reports the PSA…
Summary This article discusses Quantitative Structure – Activity relationships (QSAR) methods to predict absorption, distribution, metabolism, excretion and toxicity (ADMET)…
Summary In this study, our researchers combined an automatic model generation process for building QSAR models with the Gaussian Processes…
In this article, Olga describes how we extend the application of Gaussian Processes technique to classification problems. These computational techniques…
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This example code shows how to write a custom model using Python. This example can be used to make in-house…
Summary The main use of ADMET models, whether in silico or in vitro,tends to be molecule ‘profiling’; identifying compounds which are expected to…