Using machine learning, MIT chemical engineers have created a computational model that can predict how well any given molecule will dissolve in an organic solvent — a key step in the synthesis of nearly any pharmaceutical. This type of prediction could make it much easier to develop new ways to produce drugs and other useful molecules.
The new model, which predicts how much of a solute will dissolve in a particular solvent, should help chemists to choose the right solvent for any given reaction in their synthesis, the researchers say. Common organic solvents include ethanol and acetone, and there are hundreds of others that can also be used in chemical reactions.
“Predicting solubility really is a rate-limiting step in synthetic planning and manufacturing of chemicals, especially drugs, so there’s been a longstanding interest in being able to make better predictions of solubility,” says Lucas Attia, an MIT graduate student and one of the lead authors of the new study.