Similarity searching is often used to preselect compounds for docking, thereby decreasing
the size of screening databases. However, integrated structure‐and ligand‐based screening …

Structure based virtual ligand screening (SBVLS) methods are widely used in drug
discovery programs. When several structures of the target are available, protocols based …

Structure-based virtual screening makes explicit or implicit use of 3D target structure
information to detect novel active compounds. Results of nearly 300 currently available …

The majority of drug targets for small molecule therapeutics are proteins whose three-
dimensional structure is not known to sufficient resolution to permit structure-based design …

Virtual screening with docking is an integral component of drug design, particularly during
hit finding phases. While successful prospective studies of virtual screening exist, it remains …

Computational screening of compound databases has become increasingly popular in
pharmaceutical research. Virtual screening approaches can roughly be divided into target …

Virtual screening (VS) is an outstanding cornerstone in the drug discovery pipeline. A variety
of computational approaches, which are generally classified as ligand-based (LB) and …

The 'model-free'screening engine ProPose implements a general method for performing
simultaneous protein− ligand docking, ligand− ligand alignment, pharmacophore queries …

This study addresses a number of topical issues around the use of protein− ligand docking
in virtual screening. We show that, for the validation of such methods, it is key to use focused …

Ligand-docking-based methods are starting to play a critical role in lead discovery and
optimization, thus resulting in new 'drug-candidates'. They offer the possibility to go beyond …