The aim of virtual screening (VS) is to identify bioactive compounds through computational
means, by employing knowledge about the protein target (structure-based VS) or known …

Virtual screening is increasingly being used in drug discovery programs with a growing
number of successful applications. Experimental methodologies developed to speed up the …

Analysis of marketed drugs and commercial vendor libraries used in high-throughput
screening suggests that the medicinally relevant chemical space may be expanded to …

Background Measuring the structural diversity of compound databases is relevant in drug
discovery and many other areas of chemistry. Since molecular diversity depends on …

Natural products represent important sources of bioactive compounds in drug discovery
efforts. In this work, we compiled five natural products databases available in the public …

A visualization plot of a data set of molecular data is a useful tool for gaining insight into a
set of molecules. In chemoinformatics, most visualization plots are of molecular descriptors …

Introduction: The concept of chemical space has broad applications in drug discovery. In
response to the needs of drug discovery campaigns, different approaches are followed to …

DNA methylation is an epigenetic mechanism mediated by a family of proteins called DNA
methyltransferases (DNMTs). The misregulation of the covalent modification of DNA through …

The interest in epigenetic drug and probe discovery is growing as reflected in the large
amount of structure-epigenetic activity information available. Therefore, the significance of …

Although the concept of similarity has been around since the beginning of human history, its
application to chemical systems did not emerge until after theories of chemical matter were …