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 …

Introduction: With the emergence of the 'big data'era, the biomedical research community
has great interest in exploiting publicly available chemical information for drug discovery …

Virtual screening has the potential to accelerate and reduce costs of probe development and
drug discovery. To develop and benchmark virtual screening methods, validation data sets …

Abstract PubChem (https://pubchem. ncbi. nlm. nih. gov) is a key chemical information
resource, developed and maintained by the US National Institutes of Health. The present …

Predictive models are widely used in computer-aided drug discovery, particularly for
identifying potentially biologically active molecules based on training sets of compounds …

PubChem is an open repository for experimental data identifying the biological activities of
small molecules. PubChem contents include more than: 1000 bioassays, 28 million …

Comparative evaluation of virtual screening methods requires a rigorous benchmarking
procedure on diverse, realistic, and unbiased data sets. Recent investigations from …

Virtual compound screening focusing on hit identification is among the most popular
computational approaches in pharmaceutical research. Yet, its opportunities and limitations …

PubChem is a public repository of small molecules and their biological properties. Currently,
it contains more than 25 million unique chemical structures and 90 million bioactivity …

Importance of the field: In research relating to the development of new drugs, hit
identification and validations are critical for successful optimization of candidates. To …