One of the defining challenges of drug discovery is the need to make complex decisions regarding the design and selection of potential drug molecules based on a relative scarcity of experimental data.

Precise calculations of binding free energy are pivotal in reducing the high costs and inefficiencies of drug discovery. A recent study presents PairMap, an innovative computational tool that ...

The practice of 1,3-butadiene as a comparably cheap and abundant raw material to harvest fine and bulk chemicals is summarized in detail. Credit: Matthias Beller, Leibniz Institute for Catalysis e.V. ...