Extracting medicinal chemistry intuition via preference machine learning

We first focus on the evaluation of the results provided by two preliminary rounds for the study (see Methods), which ultimately led us to pursue the subsequent production-level runs. This is followed by a quantitative evaluation of predictive model performance over the production rounds. We then proceed to explore several areas where we believe the proposed scoring function can be practical. We study the relationship of the learned scoring function to other common in silico metrics in chemoinformatics and evaluate whether it can distinguish between chemical sets of different nature. We…