Virtual target-based screening

Virtual target-based screening in combinatorial library design enhancing in-vitro and in-vivo hit rates (S. Lindell, Bayer CropScience, Germany)... 

Pan, Y., Huang, N., Cho, S. and MacKerell, A.D., Jr (2003) Consideration of molecular weight during compound selection in virtual target-based database screening. J. Chem. Inf. Comput. Sci., 43, ici-m. 

As stated above, an advantage of virtual screening is that any compound, real or virtual, can be screened and the user is not restricted to those compounds available in corporate or external collections. The technology can also be used to screen proposed libraries and even select monomers for a combinatorial library based on 3D fit to the target structure. 

FIGURE 2.2 Exploration of the chemical space includes the classification and analysis of databases. To generate structural models several methodologies have been developed, they can be classified into ligand-based and target-based methods. Models derived from these methods are frequently used as a source for virtual screening. 

---