Computational approaches that'dock'small molecules into the structures of macromolecular
targets and'score'their potential complementarity to binding sites are widely used in hit …

In contrast to high-throughput screening, in virtual ligand screening (VS), compounds are
selected using computer programs to predict their binding to a target receptor. A key …

A procedure for analyzing and classifying publicly available crystal structures has been
developed. It has been used to identify high-resolution protein− ligand complexes that can …

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 …

Target-and ligand-based virtual screening have emerged as resource-saving techniques
that have been successfully applied to identify novel chemotypes in biologically active …

Sampling receptor flexibility is challenging for database docking. We consider a method that
treats multiple flexible regions of the binding site independently, recombining them to …

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

In this paper, we describe homology modeling of the alpha1A receptor based on the X-ray
structure of bovine rhodopsin. The protein model has been generated by applying ligand …

Virtual screening, especially the structure-based virtual screening, has emerged as a
reliable, cost-effective and time-saving technique for the discovery of lead compounds. Here …

Over the last few years many articles have been published in an attempt to provide
performance benchmarks for virtual screening tools. While this research has imparted useful …