An automated framework for QSAR model building.

We developed an extendable and highly customizable fully automated QSAR modeling framework. This designed workflow does not require any advanced parameterization nor depends on users decisions or expertise in machine learning/programming. With just a given target or problem, the workflow follows an unbiased standard protocol to develop reliable QSAR models by directly accessing online manually curated databases or by using private data sets. The other distinctive features of the workflow include prior estimation of data modelability to avoid time-consuming modeling trials for non modelable data sets, an efficient variable selection procedure and the facility of output availability at each modeling task for the diverse application and reproduction of historical predictions. The results reached on a selection of thirty QSAR problems suggest that the approach is capable of building reliable models even for challenging problems.