title: The future of virtual compound screening.
abstract: We provide a future perspective of the virtual screening field. A number of challenges will be highlighted that virtual screening will likely face when compound data will further grow at or beyond current rates and when much more target information will become available. These challenges go beyond computational efficiency issues (that will of course also play a critical role). For example, for structure-based approaches, the accuracy of scoring functions and energy calculations will need to be improved. For ligand-based approaches, the compound class-dependence of similarity methods needs to be further explored and relationships between molecular similarity and activity similarity need to be established. We also comment on the current and future value of virtual screening. Opportunities for further development in a postgenome era are also discussed. It is hoped that some of the views and hypotheses we articulate might stimulate further discussion about the virtual screening field going forward.
authors.affiliation: Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr. 2, D-53113 Bonn, Germany.
authors.forename: Kathrin
authors.initials: K
authors.lastname: Heikamp
authors.forename: Jürgen
authors.initials: J
authors.lastname: Bajorath
mesh_terms: D020650:Combinatorial Chemistry Techniques; D016208:Databases, Factual; D015195:Drug Design; D057166:High-Throughput Screening Assays; D006801:Humans; D008024:Ligands; D014584:User-Computer Interface
chemical_list: D008024:Ligands