Virtual screening (VS) is a powerful technique for identifying hit molecules as starting points
for medicinal chemistry. The number of methods and softwares which use the ligand and …

Given the tremendous growth of bioactivity databases, the use of computational tools to
predict protein targets of small molecules has been gaining importance in recent years …

The recombination of natural product (NP) fragments in unprecedented ways has emerged
as an important strategy for bioactive compound discovery. In this context, we propose that …

Background and Purpose Chemogenomics focuses on the discovery of new connections
between chemical and biological space leading to the discovery of new protein targets and …

The term 'pharmacological promiscuity'describes the activity of a single compound against
multiple targets. When undesired, promiscuity is a major safety concern that needs to be …

Molecules with bioactivity towards G protein-coupled receptors represent a subset of the
vast space of small drug-like molecules. Here, we compare machine learning models …

This review will focus on the construction, refinement, and validation of G-protein-coupled
receptor (GPCR) structural models for the purpose of structure-based virtual screening …

Motivation G protein-coupled receptors (GPCRs) can selectively bind to many types of
ligands, ranging from light-sensitive compounds, ions, hormones, pheromones and …

The design of a high-quality screening collection is of utmost importance for the early drug-
discovery process and provides, in combination with high-quality assay systems, the …

cheminformatics Page 1 november 2012 | vol. 55 | no. 11 | communications of the acm 65
novel teChnoloGies in the life sciences produce information at an accelerating rate, with …