Automated docking and the search for HIV protease inhibitors.

A. J. Olson, D. S. Goodsell

Research output: Contribution to journalReview article

26 Scopus citations


This article will discuss the motivations, technologies, and future directions of computational automated docking in the context of the structure-based rational design of HIV-1 protease inhibitors. Docking simulations are widely used for screening of compound libraries to identify new drug leads, employing a simple model for rapid testing of thousands of compounds. Docking simulations are also useful for lead enhancement, using more detailed models to analyze the atomic interactions between inhibitors and target macromolecules. Major advances have been reported in the development of empirical force fields, which now allow assessment of relative binding strength and drug specificity, and extensions of automated docking techniques allow de novo drug design.

Original languageEnglish (US)
Pages (from-to)273-285
Number of pages13
JournalSAR and QSAR in environmental research
Issue number3-4
StatePublished - 1998
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Bioengineering
  • Molecular Medicine
  • Drug Discovery

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