Although originally created merely as repositories for compounds synthesized within an organization, chemical databases can now be searched to give novel ideas for lead discovery. The familiar ...

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 ...

A chemical compound is a pure chemical substance consisting of two or more different chemical elements that can be separated into simpler substances by chemical reactions. Chemical compounds have a ...

Matthew Addicoat receives funding from EPSRC and the Royal Society. The universe is flooded with billions of chemicals, each a tiny pinprick of potential. And we’ve only identified 1% of them.

Assessing a drug compound by its activity, not simply its structure, is a new approach that could speed the search for COVID-19 therapies and reveal more potential therapies for other diseases. This ...

It is important to note that certain of these chemical shifts and functional groups overlap each other, including atoms other than hydrogen, oxygen and carbon. It is beneficial to omit these since it ...

For many decades, the method to obtain atomic-level descriptions of chemical compounds and materials—be it a drug, a catalyst ...