Virtual screening with AutoDock: Theory and practice

Sandro Cosconati, Stefano Forli, Alex L. Perryman, Rodney Harris, David S. Goodsell, Arthur J. Olson

Research output: Contribution to journalReview article

253 Scopus citations

Abstract

Importance of the field: Virtual screening is a computer-based technique for identifying promising compounds to bind to a target molecule of known structure. Given the rapidly increasing number of protein and nucleic acid structures, virtual screening continues to grow as an effective method for the discovery of new inhibitors and drug molecules. Areas covered in this review: We describe virtual screening methods that are available in the AutoDock suite of programs and several of our successes in using AutoDock virtual screening in pharmaceutical lead discovery. What the reader will gain: A general overview of the challenges of virtual screening is presented, along with the tools available in the AutoDock suite of programs for addressing these challenges. Take home message: Virtual screening is an effective tool for the discovery of compounds for use as leads in drug discovery, and the free, open source program AutoDock is an effective tool for virtual screening.

Original languageEnglish (US)
Pages (from-to)597-607
Number of pages11
JournalExpert Opinion on Drug Discovery
Volume5
Issue number6
DOIs
StatePublished - Jun 1 2010
Externally publishedYes

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All Science Journal Classification (ASJC) codes

  • Drug Discovery

Keywords

  • AutoDock
  • Computational docking
  • Computer-aided drug design
  • Virtual screening

Cite this

Cosconati, S., Forli, S., Perryman, A. L., Harris, R., Goodsell, D. S., & Olson, A. J. (2010). Virtual screening with AutoDock: Theory and practice. Expert Opinion on Drug Discovery, 5(6), 597-607. https://doi.org/10.1517/17460441.2010.484460