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 …

Background Discovery of new bioactive molecules that could enter drug discovery programs
or that could serve as chemical probes is a very complex and costly endeavor. Structure …

A database for the 3D structures of available compounds is essential for the virtual
screening by molecular docking. We have developed the LigandBox database …

Rapid in silico selection of target focused libraries from commercial repositories is an
attractive and cost-effective approach in early drug discovery. If structures of active …

Motivation: In the drug discovery field, new uses for old drugs, selective optimization of side
activities and fragment-based drug design (FBDD) have proved to be successful alternatives …

Drug discovery is a highly complex and costly process, which demands integrated efforts in
several relevant aspects involving innovation, knowledge, information, technologies …

Drug discovery research is increasingly dedicated to biological screening on a massive
scale, which seems to imply a basic rejection of many computer-assisted techniques …

Frog is a web tool dedicated to small compound 3D generation. Here we present the new
version, Frog2, which allows the generation of conformation ensembles of small molecules …

Many three-dimensional (3D) virtual screening concepts, like automated docking or
pharmacophore searching, rely on the calculation of a “bioactive” or “receptor-relevant” …

D ligand conformations are required for most ligand-based drug design methods, such as
pharmacophore modeling, shape-based screening, and 3-D QSAR model building. Many …