UNLABELLED Screening of ligand molecules to target proteins using computer-aided docking is a critical step in rational drug discovery. Based on this circumstance, we attempted to develop a virtual screening application system, named VSDK Virtual Screening by Docking, which can function under the Windows platform. This is a user-friendly, flexible, and versatile tool which can be used by users ...

Virtual screening, or in silico screening, is a new approach attracting increasing levels of interest in the pharmaceutical industry as a productive and cost-effective technology in the search for novel lead compounds. Although the principles involved—the computational analysis of chemical databases to identify compounds appropriate for a given biological receptor—have been pursued for several ...

Molecular dynamics (MD) simulation is a well-established method for understanding protein dynamics. Conformations from unrestrained MD simulations have yet to be assessed for blind virtual screening (VS) by docking. This study presents a critical analysis of the predictive power of MD snapshots to this regard, evaluating two well-characterized systems of varying flexibility in ligand-bound and ...

Molecular field topology analysis, scaffold hopping, and molecular docking were used as complementary computational tools for the design of repellents for Aedes aegypti, the insect vector for yellow fever, chikungunya, and dengue fever. A large number of analogues were evaluated by virtual screening with Glide molecular docking software. This produced several dozen hits that were either synthes...

Autodock and its various variants are widely utilized docking approaches, which adopt optimization methods as search algorithms for flexible ligand virtual screening. However, many of them have their limitations, such poor accuracy dockings with highly ligands low efficiency. In this paper, a multi-swarm algorithm integrated environment is proposed to design high-performance high-efficiency pro...

Docking molecules into their respective 3D macromolecular targets is a widely used method for lead optimization. However, the best known docking algorithms often fail to position the ligand in an orientation close to the experimental binding mode. It was reported recently that consensus scoring enhances the hit rates in a virtual screening experiment. This methodology focused on the top-ranked ...

The success of ligand docking calculations typically depends on the quality of the receptor structure. Given improvements in protein structure prediction approaches, approximate protein models now can be routinely obtained for the majority of gene products in a given proteome. Structure-based virtual screening of large combinatorial libraries of lead candidates against theoretically modeled rec...

With the use in Virtual Screening (VS) in experiments Protein-Ligand-Docking has gained more and more importance in pharmaceutical research over the past years. To model the interactions between the protein and a ligand empirical scoring functions are used in many programs. These scoring functions consist of different terms, which describe physical and chemical properties important for an attra...