{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,4,9]],"date-time":"2025-04-09T04:47:20Z","timestamp":1744174040069},"reference-count":51,"publisher":"Wiley","issue":"2","license":[{"start":{"date-parts":[[2008,7,8]],"date-time":"2008-07-08T00:00:00Z","timestamp":1215475200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2009,1,30]]},"abstract":"Abstract<\/jats:title>In cooperation with the fragment\u2010based design a new drug design method, the so\u2010called \u201cfragment\u2010based quantitative structure\u2013activity relationship\u201d (FB\u2010QSAR) is proposed. The essence of the new method is that the molecular framework in a family of drug candidates are divided into several fragments according to their substitutes being investigated. The bioactivities of molecules are correlated with the physicochemical properties of the molecular fragments through two sets of coefficients in the linear free energy equations. One coefficient set is for the physicochemical properties and the other for the weight factors of the molecular fragments. Meanwhile, an iterative double least square (IDLS) technique is developed to solve the two sets of coefficients in a training data set alternately and iteratively. The IDLS technique is a feedback procedure with machine learning ability. The standard Two\u2010dimensional quantitative structure\u2013activity relationship (2D\u2010QSAR) is a special case, in the FB\u2010QSAR, when the whole molecule is treated as one entity. The FB\u2010QSAR approach can remarkably enhance the predictive power and provide more structural insights into rational drug design. As an example, the FB\u2010QSAR is applied to build a predictive model of neuraminidase inhibitors for drug development against H5N1 influenza virus. \u00a9 2008 Wiley Periodicals, Inc. 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