In this study, we aimed to develop a new ligand-based virtual screening approach using an
effective shape-overlapping procedure and a more robust scoring function (denoted by the …

Background In a structure-based virtual screening, the choice of the docking program is
essential for the success of a hit identification. Benchmarks are meant to help in guiding this …

Virtual Screening (VS) based on molecular docking is an efficient method used for retrieving
novel hit compounds in drug discovery. However, the accuracy of the current docking …

In this study, we propose a novel approach to evaluate virtual screening (VS) experiments
based on the analysis of docking output data. This approach, which we refer to as docking …

In recent years, many virtual screening (VS) tools have been developed that employ different
molecular representations and have different speed and accuracy characteristics. In this …

Virtual screening methods are commonly used nowadays in drug discovery processes.
However, to ensure their reliability, they have to be carefully evaluated. The evaluation of …

Background Computational approaches have emerged as an instrumental methodology in
modern research. For example, virtual screening by molecular docking is routinely used in …

Structure-based virtual screening is carried out using molecular docking programs. A
number of such docking programs are currently available, and the selection of docking …

Virtual screening is a promising method for obtaining novel hit compounds in drug
discovery. It aims to enrich potentially active compounds from a large chemical library for …

Background Structure-based virtual screening techniques can help to identify new lead
structures and complement other screening approaches in drug discovery. Prior to docking …