Virtual screening has become an indispensable procedure in drug discovery. Virtual
screening methods can be classified into two categories: ligand-based and structure-based …

Protein function prediction is an active area of research in computational biology. Function
prediction can help biologists make hypotheses for characterization of genes and help …

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 …

Ligand promiscuity, which is now recognized as an extremely common phenomenon, is a
major underlying cause of drug toxicity. We have developed a new reverse virtual screening …

A novel method (MOLPRINT 3D) for virtual screening and the elucidation of ligand− receptor
binding patterns is introduced that is based on environments of molecular surface points …

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 …

The protein structure-based virtual screening is typically accomplished using a molecular
docking procedure. However, docking is a fairly slow process that is limited by the available …

In this report, we present a novel virtual high-throughput screening methodology to assist in
computer-aided drug discovery. Our method, designated as SLIM, involves ligand-free …

Virtual screening is one of the major tools used in computer-aided drug discovery. In
structure-based virtual screening, the scoring function is critical to identifying the correct …

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 …