Based on these observations and inferences, we decided to create a model to predict contexts for Buchwald-Hartwig coupling reactions. Such reactions are ubiquitous in medicinal chemistry and, therefore, a good candidate for a prospective study such as this. Furthermore, we compare models trained on single-label and multi-label data. Finally, as there is intense research focus on finding new conditions for Buchwald-Hartwig coupling reactions, we will analyze the time-dependency of the model performance. This is important as our models are, as in the studies discussed above, based on historical data, i.e. we are attempting to predict context relevant for medicinal chemistry projects today using data from the past. If the historical data is not representative of future preferred reaction conditions, the models may become irrelevant over time.