The virtual screening methods and techniques become one of the important and sophisticated ways of drug discovery, and molecules clustering, they are many methods proposed and applied in virtual screening, most of these screening methods used similarity coefficients to quantify the extent to which objects resemble one another. The result of using these similarity coefficients achieves a good re...

This chapter will focus on G protein-coupled receptor structure-based virtual screening and ligand design. A generic virtual screening workflow and its individual elements will be introduced, covering amongst others the use of experimental data to steer the virtual screening process, ligand binding mode prediction, virtual screening for novel ligands, and rational structure-based virtual screen...

Phosphodiesterase 4 (PDE4) has been established as a promising target in asthma andchronic obstructive pulmonary disease. PDE4B subtype selective inhibitors are known toreduce the dose limiting adverse effect associated with non-selective PDE4B inhibitors. Thismakes the development of PDE4B subtype selective inhibitors a desirable research goal. Toachieve this goal, ligand based pharmacophore m...

Virtual screening, or VS, is emerging as a valuable tool in discovering new candidate inhibitors for many biologically relevant targets including the many chemotherapeutic targets that play key roles in cell signaling pathways. However, despite the great advances made in the field thus far, VS is still in constant development with a relatively low success rate that needs to be improved by paral...

Computational screening of databases has become increasingly popular in the pharmaceutical research. Virtual screening uses computer based methods to discover new ligands on the basis of biological structures. Virtual screening is divided into structural based screening (docking) and screening using active compounds as templates (ligand based virtual screening). Ligand based screening technique...

This paper describes the development of an in silico virtual screening application on Taiwan Unigrid. In silico virtual screening is one of the most promising approach to accelerate the drug development process. This pilot application implementation demonstrates the power of grid, which provides reliable service via shared computing resources. This development illustrates not only a new collabo...

Scientific workflow (SWF) system is gradually liberating the computational scientists from burden of data-centric operations to concentration on their decision making. However, contemporary SWF systems fail to address the variables when scientists urge to deliver new outcomes through reproduction of workflow, including not only workflow representation, but also its “context” of use. Thus, curre...

Accumulating evidence indicates that toll-like receptor 4 (TLR4) plays a critical role in promoting adaptive immune responses and are definitively involved in the expansion and maintenance of the neuropathic pain. However, the application of docking in virtual-screening in silico methods to drug discovery has some challenge but it allows us to make the directed and meaningful design of drugs fo...