In Silico Screening of Ligand Databases: Methods and Applications

Pressure is mounting on the pharmaceutical industry to reduce both the cost of drugs and the time to market. The large number of targets made available in the last decade has created a new area for technologies that can rapidly identify quality lead candidates. Virtual screening is one such technology that is gaining increasing importance in the drug discovery process. Virtual screening is a reliable and inexpensive method currently being employed as a complementary approach to high-throughput screening. Virtual screening can be adopted irrespective of the structural information of the target receptor. In the absence of structural data, virtual screening using pharmacophore-based search is a major in silico tool. However, when the structure of the receptor is available, virtual screening using both pharmacophore-based and docking techniques can be employed. Both of these methods can be synergistically integrated to improve the drug design and development process. In this article, we provide an overview of methods for virtual screening – in particular, docking and pharmacophore-based – along with commercial algorithms implementing these methods, and a successful example in this arena. Further, we enumerate the potential for patenting such kind of studies.