A constructive approach for discovering new drug leads: Using a kernel methodology for the inverse-QSAR problem. Wong, W. W. & Burkowski, F. J. *J.~Cheminform.*, 1:4, 2009. doi abstract bibtex The inverse-QSAR problem seeks to find a new molecular descriptor from which one can recover the structure of a molecule that possess a desired activity or property. Surprisingly, there are very few papers providing solutions to this problem. It is a difficult problem because the molecular descriptors involved with the inverse-QSAR algorithm must adequately address the forward QSAR problem for a given biological activity if the subsequent recovery phase is to be meaningful. In addition, one should be able to construct a feasible molecule from such a descriptor. The difficulty of recovering the molecule from its descriptor is the major limitation of most inverse-QSAR methods.

@article{Wong:2009vn,
Abstract = {The inverse-QSAR problem seeks to find a new molecular descriptor from which one can recover the structure of a molecule that possess a desired activity or property. Surprisingly, there are very few papers providing solutions to this problem. It is a difficult problem because the molecular descriptors involved with the inverse-QSAR algorithm must adequately address the forward QSAR problem for a given biological activity if the subsequent recovery phase is to be meaningful. In addition, one should be able to construct a feasible molecule from such a descriptor. The difficulty of recovering the molecule from its descriptor is the major limitation of most inverse-QSAR methods.},
Author = {Wong, William W.l. and Burkowski, Forbes J.},
Date-Added = {2012-01-02 09:34:05 -0500},
Date-Modified = {2012-01-02 09:34:27 -0500},
Doi = {10.1186/1758-2946-1-4},
Journal = {J.~Cheminform.},
Journal-Full = {Journal of cheminformatics},
Pages = {4},
Pmid = {20142987},
Title = {A constructive approach for discovering new drug leads: {U}sing a kernel methodology for the inverse-{QSAR} problem},
Volume = {1},
Year = {2009},
Bdsk-Url-1 = {http://dx.doi.org/10.1186/1758-2946-1-4}}

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