Journal of Computer-Aided Molecular Design

, Volume 19, Issue 1, pp 47–63 | Cite as

A very large diversity space of synthetically accessible compounds for use with drug design programs

  • Sergey Nikitin
  • Natalia Zaitseva
  • Olga Demina
  • Vera Solovieva
  • Evgeny Mazin
  • Sergey Mikhalev
  • Maxim Smolov
  • Anatoly Rubinov
  • Peter Vlasov
  • Dmitry Lepikhin
  • Denis Khachko
  • Valery Fokin
  • Cary Queen
  • Viktor Zosimov


We have constructed a very large virtual diversity space containing more than 1013 chemical compounds. The diversity space is built from about 400 combinatorial libraries, which have been expanded by choosing sizeable collections of suitable R-groups that can be attached to each link point of their scaffolds. These R-group collections have been created by selecting reagents that have drug-like properties from catalogs of available chemicals. As members of known combinatorial libraries, the compounds in the diversity space are in general synthetically accessible and useful as potential drug leads. Hence, the diversity space can be used as a vast source of compounds by a de novo drug design program. For example, we have used such a program to generate inhibitors of HIV integrase enzyme that exhibited activity in the micromolar range.


combinatorial library de novo drug design 


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Copyright information

© Springer 2005

Authors and Affiliations

  • Sergey Nikitin
    • 1
  • Natalia Zaitseva
    • 1
  • Olga Demina
    • 1
  • Vera Solovieva
    • 1
  • Evgeny Mazin
    • 1
  • Sergey Mikhalev
    • 1
  • Maxim Smolov
    • 1
  • Anatoly Rubinov
    • 1
  • Peter Vlasov
    • 1
  • Dmitry Lepikhin
    • 1
  • Denis Khachko
    • 1
  • Valery Fokin
    • 2
  • Cary Queen
    • 1
  • Viktor Zosimov
    • 1
  1. 1.Algodign LLCMoscowRussia
  2. 2.Department of ChemistryThe Scripps Research InstituteLa JollaUSA

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