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This article is part of the supplement: 3rd German Conference on Chemoinformatics: 21. CIC-Workshop

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COSMOsim and COSMOfrag: ab initio computation of bioisosterism and molecular properties with quantum-chemical accuracy at fingerprint speed

M Thormann1*, A Klamt2, K Wichmann2, C Wittekindt2 and M Almstetter1

  • * Corresponding author: M Thormann

Author Affiliations

1 Martinsried, Germany

2 COSMOlogic GmbH & Co KG, Burscheider Str. 515, 51381 Leverkusen, Germany

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Chemistry Central Journal 2008, 2(Suppl 1):P15  doi:10.1186/1752-153X-2-S1-P15

Published: 26 March 2008

First paragraph (this article has no abstract)

Theory, validation, and applications of a novel approach for the quantification of drug similarity – COSMOsim - are described.