title: Emerging topics in structure-based virtual screening.
abstract: Molecular dynamics simulations and the generation of ad hoc chemical libraries are playing an increasingly important and recognized role in structure-based virtual screening. These approaches are important for treating target flexibility and improving the drug discovery pipeline. In this article I will comment on these two topics and put them into perspective.
authors.affiliation: Life Sciences Department, University of Modena and Reggio Emilia, Via Campi 183, 41125, Modena, Italy. giulio.rastelli@unimore.it
authors.forename: Giulio
authors.initials: G
authors.lastname: Rastelli
mesh_terms: D015195:Drug Design; D056004:Molecular Dynamics Simulation; D054852:Small Molecule Libraries / Q000737:chemistry*; D013329:Structure-Activity Relationship
chemical_list: D054852:Small Molecule Libraries