Abstract PubChem (https://pubchem. ncbi. nlm. nih. gov) is a popular chemical information
resource that serves the scientific community as well as the general public, with millions of …

PubChem is a chemical data repository that provides comprehensive information on various
chemical entities. It contains a wealth of chemical information from hundreds of data …

We present OSIRIS, an entirely in-house developed drug discovery informatics system. Its
components cover all information handling aspects from compound synthesis via biological …

The founding in 1965 of what is now called the Cambridge Structural Database (CSD) has
reaped dividends in numerous and diverse areas of chemical research. Each of the million …

The data for 3.8 million compounds from structural databases of 32 providers were gathered
and stored in a single chemical database. Duplicates are removed using the IUPAC …

Motivation: The development of chemoinformatics has been hampered by the lack of large,
publicly available, comprehensive repositories of molecules, in particular of small …

Abstract PubChem (https://pubchem. ncbi. nlm. nih. gov) is a key chemical information
resource for the biomedical research community. Substantial improvements were made in …

Since the advent of the first computers, chemists have been at the forefront of using
computers to understand and solve complex chemical problems. As the hardware and …

Importance of the field: PubChem is a public molecular information repository, a scientific
showcase of the National Institutes of Health Roadmap Initiative. The PubChem database …

The importance of databases of reliable and accurate data in chemistry has substantially
increased in the past two decades. Their main usage is to parametrize electronic structure …