AI tool streamlines drug synthesis, dramatically reducing lab work and costs

Drug discovery is like molecular Tetris. Chemists snap atoms together, adjusting the pieces until everything fits, and suddenly, a molecule makes a promising new medicine. Normally, creating better ...
Purdue University

One-step multicomponent reaction with interpretable machine learning innovation to develop chemical library for drug discovery

WEST LAFAYETTE, Ind. – Machine learning has been used widely in the chemical sciences for drug design and other processes. The models that are prospectively tested for new reaction outcomes and used ...
Michigan Technological University

What is Computational Chemistry?

Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...
Science Daily

Challenging a central dogma of chemistry: Energy flow in chemical reactions

Researchers have discovered that common chemical reactions accelerate Brownian diffusion by sending long-range ripples into the surrounding solvent. Steve Granick, Director of the IBS Center for Soft ...