01807nas a2200181   4500008004100000022001400041245015000055210006900205260007100274300001400345490000700359520103400366100002001400700002701420700002601447700002601473856012601499       2009                        eng d  a0888-588500aQuantitative structure-property relationship (QSPR) prediction of liquid viscosities of pure organic compounds employing random forest regression0 aQuantitative structureproperty relationship QSPR prediction of l  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcNOV  a9708-97120 v483 a<p>A quantitative structure-property relationship (QSPR) approach was used to develop a predictive model for viscosities of pure organic liquids using a set of 403 compounds that belong to diverse classes of organic chemicals. A pool of 116 descriptors that encode topostructural, topochemical, electrotopological, geometrical, and quantum chemical properties of the organic compounds was used to develop QSPR models, based on the robust Random Forest (RF) regression algorithm. The performance of the algorithm, in terms of correlation coefficients and mean square errors, was determined to be good. The capability of the algorithm to build models and select the most-informative features simultaneously is very useful for several quantitative structure-activity/property relationship tasks. The eight most-dominant features selected by the RF regression algorithm primarily contained predictors that encode characteristics of atoms and groups that form hydrogen bonds, as well as factors involving molecular shape and size.</p>1 aRajappan, Remya1 aShingade, Prashant, D.1 aNatarajan, Ramanathan1 aJayaraman, Valadi, K.  uhttps://library.ncl.res.in/content/quantitative-structure-property-relationship-qspr-prediction-liquid-viscosities-pure-0