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J Chem Inf Model. 2008 Feb;48(2):256-61. doi: 10.1021/ci600383v. Epub 2008 Feb 7.

Sharing chemical information without sharing chemical structure.

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Tripos, Inc., 1699 S. Hanley Road, St. Louis, Missouri 63144, USA.


Studies to assess the risks of revealing chemical structures by sharing various chemical descriptor data are presented. Descriptors examined include "Lipinski-like" properties, 2D-BCUT descriptors, and a high-dimensional "fingerprint-like" descriptor (MACCs-vector). We demonstrate that unless sufficient precautions are taken, de novo design software such as EA-Inventor is able to derive a unique chemical structure or a set of closely related analogs from some commonly used descriptors. Based on the results of our studies, a set of guidelines or recommendations for safely sharing chemical information without revealing chemical structure is presented. A procedure for assessing the risk of revealing chemical structure when exchanging chemical descriptor information was also developed. The procedure is generic and can be applied to any chemical descriptor or combination of descriptors and to any set of structures to enable a decision about whether the exchange of information can be done without revealing the chemical structures.

[Indexed for MEDLINE]

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