The structural diversity of chemical libraries, which are systematic collections of compounds that have potential to bind to biomolecules, can be represented by chemical latent space. A chemical ...

With the ever-increasing number of synthesis-on-demand compounds for drug lead discovery, there is a great need for efficient search technologies. We present the successful application of a virtual ...

The universe is flooded with billions of chemicals, each a tiny pinprick of potential. And we've only identified 1% of them. Scientists believe undiscovered chemical compounds could help remove ...

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 ...

Explore predictive modeling for compound prioritization, including in silico screening, toxicology models, and lead selection ...

A research team has developed an artificial intelligence (AI) system that proposes suitable molecular structures from the raw data of spectroscopic measurements and assesses their plausibility. The ...

Everything we can see and touch, and quite a lot that we can’t as well, is made of tiny particles called atoms. Some substances, like particles of this iron, contain only one kind of atom. Iron is an ...

In chemistry, the chemical nomenclature of ionic and molecular compounds uses a systematic approach of prefixes to indicate the number of each element present in the compound. This chemical naming of ...