Molecular docking plays a significant role in early-stage drug discovery, from structure-
based virtual screening (VS) to hit-to-lead optimization, and its capability and predictive …

Virtual screening emerged as an important tool in our quest to access novel drug like
compounds. There are a wide range of comparable and contrasting methodological …

Ligand docking is a widely used approach in virtual screening. In recent years a large
number of publications have appeared in which docking tools are compared and evaluated …

The Surflex flexible molecular docking method has been generalized and extended in two
primary areas related to the search component of docking. First, incorporation of a small …

Modern therapeutic development often involves several stages that are interconnected, and
multiple iterations are usually required to bring a new drug to the market. Computational …

By means of virtual screening of small molecules databases it is possible to identify new
potential inhibitors against a target of interest. Molecular docking is a computer simulation …

Detection, comparison and analyses of binding pockets are pivotal to structure-based drug
design endeavors, from hit identification, screening of exosites and de-orphanization of …

Virtual screening by molecular docking has become established as a method for drug lead
discovery and optimization. All docking algorithms make use of a scoring function in …

A new assessment criterion for docking poses is proposed in which experimental electron
density is taken into account when evaluating the ability of docking programs to reproduce …

A major problem in virtual screening concerns the accuracy of the binding free energy
between a target protein and a putative ligand. Here we report an example supporting the …