It uses a system called simplified molecular-input line-entry system (SMILES). This translates chemical 3D structures into ...

Researchers overcome computational limitations to predict the starting materials of multi-step reactions using only information about the target product molecule. Researchers overcome computational ...

To manufacture medicines, chemists must find the right combinations of chemicals to make the necessary chemical structures. This is more complicated than it sounds, as typical chemical reactions ...

The Law of Mass action predicts that all adverse drug reactions are related to the concentration of the drug at the site of ...

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 ...

TROY — A scientist at Rensselaer Polytechnic Institute has created a coronavirus transmission model inspired by one he uses to predict chemical reactions to help the Centers for Disease Control and ...

Researchers overcome computational limitations to predict the starting materials of multi-step reactions using only information about the target product molecule. Have you ever only caught the end of ...