To reduce time and cost, virtual ligand screening (VLS) often precedes experimental ligand
screening in modern drug discovery. Traditionally, high-resolution structure-based docking …

Protein function annotation and drug discovery often involve finding small molecule binders.
In the early stages of drug discovery, virtual ligand screening (VLS) is frequently applied to …

Virtual ligand screening is an integral part of the modern drug discovery process. Traditional
ligand-based, virtual screening approaches are fast but require a set of structurally diverse …

Computational approaches for predicting protein–ligand interactions can facilitate drug lead
discovery and drug target determination. We have previously developed a …

Ligand virtual screening is a widely used tool to assist in new pharmaceutical discovery. In
practice, virtual screening approaches have a number of limitations, and the development of …

Virtual screening (VS) is a popular technology in drug discovery to identify a new scaffold of
actives for a specific drug target, which can be classified into ligand-based and structure …

We present Ligity, a hybrid ligand-structure-based, non-superpositional method for virtual
screening of large databases of small molecules. Ligity uses the relative spatial distribution …

Ligand-based virtual screening has proven to be a viable technology during the search for
new lead structures in drug discovery. Despite the rapidly increasing number of published …

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

Often in pharmaceutical research the goal is to identify small molecules that can interact with
and appropriately modify the biological behavior of a new protein target. Unfortunately, most …