Virtual screening of compound libraries.
During the last decade, Virtual Screening (VS) has definitively established itself as an important part of the drug discovery and development process. VS involves the selection of likely drug candidates from large libraries of chemical structures by using computational methodologies, but the generic definition of VS encompasses many different methodologies. This chapter provides an introduction to the field by reviewing a variety of important aspects, including the different types of virtual screening methods, and the several steps required for a successful virtual screening campaign within a state-of-the-art approach, from target selection to postfilter application. This analysis is further complemented with a small collection important VS success stories.
Cerqueira
Nuno M F S A
NM
Theoretical and Computational Chemistry Research Group, REQUIMTE, Departamento de Química Faculdade de Ciências, Universidade do Porto, Porto, Portugal.
Sousa
Sérgio F
SF
Fernandes
Pedro A
PA
Ramos
Maria João
MJ
D004353:Drug Evaluation, Preclinical / Q000379:methods*; D006801:Humans; D008024:Ligands; D008958:Models, Molecular; D011506:Proteins / Q000737:chemistry / Q000378:metabolism; D054852:Small Molecule Libraries / Q000032:analysis* / Q000737:chemistry / Q000378:metabolism; D014584:User-Computer Interface
D008024:Ligands; D011506:Proteins; D054852:Small Molecule Libraries