In silico screening methods based on the 3D structures of the ligands or of the proteins have
become an essential tool to facilitate the drug discovery process. To achieve such process …

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 …

Molecular target identification is of central importance to drug discovery. Here, we
developed a computational approach, named bioactivity profile similarity search (BASS), for …

The interaction of a small molecule with a protein target depends on its ability to adopt a
three-dimensional structure that is complementary. Therefore, complete and rapid prediction …

Natural products remain one of the most productive sources of chemical inspiration for the
development of new drugs. The structures of more than 250 000 natural products are …

Drug structures may be quantitatively compared based on 2D topological structural
considerations and based on 3D characteristics directly related to binding. A framework for …

Background PubChem is an open archive consisting of a set of three primary public
databases (BioAssay, Compound, and Substance). It contains information on a broad range …

Highlights•We investigated PubChem applications by a bibliometric analysis of research
articles.•PubChem resource was accessed globally for various research areas.•PubChem …

Computer-aided drug design methods such as docking, pharmacophore searching, 3D
database searching, and the creation of 3D-QSAR models need conformational ensembles …

A. INTRODUCTION Medicinal chemists today find themselves in an increasingly information-
rich environment. An abundance of compound activity and affinity data is being published …