Virtual screening (VS) has emerged in drug discovery as a powerful computational
approach to screen large libraries of small molecules for new hits with desired properties …

Highlights•Drug discovery has been advanced to a big data era with a large amount of
public data sources available.•Ten V features (volume, velocity, variety, veracity, validity …

Data curation practices of the Crystallography Open Database (COD) are described with
additional focus being placed on the formal validation using the Crystallographic Information …

Despite an abundance of online databases providing access to chemical data, there is
increasing demand for high-quality, structure-curated, open data to meet the various needs …

The US Environmental Protection Agency's (EPA) ToxCast program is testing a large library
of Agency-relevant chemicals using in vitro high-throughput screening (HTS) approaches to …

Quantitative structure–activity relationship modeling is one of the major computational tools
employed in medicinal chemistry. However, throughout its entire history it has drawn both …

Efficient access to chemical information contained in scientific literature, patents, technical
reports, or the web is a pressing need shared by researchers and patent attorneys from …

Background: Endocrine disrupting chemicals (EDCs) are xenobiotics that mimic the
interaction of natural hormones and alter synthesis, transport, or metabolic pathways. The …

Tens-of-thousands of chemicals are registered in the US for use in countless processes and
products. Recent evidence suggests that many of these chemicals are measureable in …

During the past few decades, the science of toxicology has been undergoing a
transformation from observational to predictive science. New approach methodologies …