Virtual screening

For the film distribution strategy, see virtual cinema.
Figure 1. Flow Chart of Virtual Screening[1]

Virtual screening (VS) is a computational technique used in drug discovery to search libraries of small molecules in order to identify those structures which are most likely to bind to a drug target, typically a protein receptor or enzyme.[2][3]

Virtual screening has been defined as "automatically evaluating very large libraries of compounds" using computer programs.[4] As this definition suggests, VS has largely been a numbers game focusing on how the enormous chemical space of over 1060 conceivable compounds[5] can be filtered to a manageable number that can be synthesized, purchased, and tested. Although searching the entire chemical universe may be a theoretically interesting problem, more practical VS scenarios focus on designing and optimizing targeted combinatorial libraries and enriching libraries of available compounds from in-house compound repositories or vendor offerings. As the accuracy of the method has increased, virtual screening has become an integral part of the drug discovery process.[6][1] Virtual Screening can be used to select in house database compounds for screening, choose compounds that can be purchased externally, and to choose which compound should be synthesized next.

  1. ^ a b Cite error: The named reference Gillet_2013 was invoked but never defined (see the help page).
  2. ^ Rester U (July 2008). "From virtuality to reality - Virtual screening in lead discovery and lead optimization: a medicinal chemistry perspective". Current Opinion in Drug Discovery & Development. 11 (4): 559–68. PMID 18600572.
  3. ^ Rollinger JM, Stuppner H, Langer T (2008). "Virtual screening for the discovery of bioactive natural products". Natural Compounds as Drugs Volume I. Progress in Drug Research. Fortschritte der Arzneimittelforschung. Progrès des Recherches Pharmaceutiques. Vol. 65. pp. 211, 213–49. doi:10.1007/978-3-7643-8117-2_6. ISBN 978-3-7643-8098-4. PMC 7124045. PMID 18084917.
  4. ^ Walters WP, Stahl MT, Murcko MA (1998). "Virtual screening – an overview". Drug Discov. Today. 3 (4): 160–178. doi:10.1016/S1359-6446(97)01163-X.
  5. ^ Bohacek RS, McMartin C, Guida WC (1996). "The art and practice of structure-based drug design: a molecular modeling perspective". Med. Res. Rev. 16 (1): 3–50. doi:10.1002/(SICI)1098-1128(199601)16:1<3::AID-MED1>3.0.CO;2-6. PMID 8788213.
  6. ^ McGregor MJ, Luo Z, Jiang X (June 11, 2007). "Chapter 3: Virtual screening in drug discovery". In Huang Z (ed.). Drug Discovery Research. New Frontiers in the Post-Genomic Era. Wiley-VCH: Weinheim, Germany. pp. 63–88. ISBN 978-0-471-67200-5.