Inverse-QSAR for Inhibitors of Phosphate Cdc25B
نویسندگان
چکیده
Quantitative structure-activity relationships (QSARs) provide a description of the correlation between the structure of a molecule and a specific molecular property of interest. QSARs can be employed to refine the search for molecules matching a desired property in an existing database, but ideally one would like to examine potential compounds outside the database through solving the inverse-QSAR (I-QSAR) problem. Signature is a powerful molecular descriptor [1] with previous success in solving the I-QSAR problem. [2,3] Focused libraries of compounds with desired predicted values are created from which a high-quality lead compound can be developed. In this study, we explore the I-QSAR technique to develop inhibitors of phosphate cdc25B.
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