Journal of Computer-Aided Molecular Design

, Volume 19, Issue 9–10, pp 705–713 | Cite as

Why relevant chemical information cannot be exchanged without disclosing structures

  • Dmitry FilimonovEmail author
  • Vladimir Poroikov


Both society and industry are interested in increasing the safety of pharmaceuticals. Potentially dangerous compounds could be filtered out at early stages of R&D by computer prediction of biological activity and ADMET characteristics. Accuracy of such predictions strongly depends on the quality & quantity of information contained in a training set. Suggestion that some relevant chemical information can be added to such training sets without disclosing chemical structures was generated at the recent ACS Symposium. We presented arguments that such safety exchange of relevant chemical information is impossible. Any relevant information about chemical structures can be used for search of either a particular compound itself or its close analogues. Risk of identifying such structures is enough to prevent pharma industry from relevant chemical information exchange.

Kew words

biological activity spectra computer prediction PASS relevant chemical information reverse engineering safety exchange structure disclosing 


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Copyright information

© Springer 2005

Authors and Affiliations

  1. 1.Institute of Biomedical Chemistry of Rus. Acad. Med. Sci.MoscowRussia

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