pKa prediction using quantum mechanics and machine learning
The dissociation of a proton from a heteroatom has a significant influence on the charge distribution and interactions of a…
Extrapolative prediction using physically-based QSAR
Surflex-QMOD integrates chemical structure and activity data to produce physically-realistic models for binding affinity prediction.
Gaussian processes for classification: QSAR modeling of ADMET and target activity
Summary In this study, the researchers look to solve classification quantitative structure−activity relationship (QSAR) modelling problems using Gaussian processes. They…
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)…
Automatic QSAR modeling of ADME properties: blood-brain barrier penetration and aqueous solubility
Summary In this study, our researchers combined an automatic model generation process for building QSAR models with the Gaussian Processes…
Gaussian processes for classification
In this article, Olga describes how we extend the application of Gaussian Processes technique to classification problems. These computational techniques…