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15
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33749005734
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note
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Recursive partitioning-centered virtual screening (RPCVS) protocol is a term used in the text and in Figures 1, 2, and 3 to outline a three-step virtual screening procedure consisting of: 1) the application of Lipinski's rule of five (due to the high lipophilicity of the mycobacterial cell wall, log P was raised from 5 to 6), 2) the classification of compounds according to the recursive partitioning (RP) model, and 3) the computation of the penalty factor.
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33749015282
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Further information is available at: http://www.asinex.com/prod/gold. html.
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33749005471
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note
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Separate lists containing: 1) references to papers in which compounds have been collected to build the learning set, 2) fragments used in the generation of LL, and 3) databases of commercially available compounds will be provided upon request.
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20
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33749032197
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note
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A similar approach was recently reported (Ref. [37]), based on the classification of compounds as active, moderately active, and inactive.
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21
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0035233268
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Aimed at elaborating a ligand-based virtual screening procedure, the objective of the first part of our work was the collection of a huge set of compounds along with their MIC values suitable for the generation of a statistical model, without reference to their (known or unknown) mechanisms of action. Consistent with this collection criterion, we analyzed data by means of a recursive partitioning technique, which is able, in principle, not only to account for multiple structurally diverse classes of compounds and to tolerate a certain amount of erroneous input data, but also to deal with different mechanisms of action, as reported in: a) D. Horvath, SAR QSAR Environ. Res. 2001, 12, 181-212;
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May 22nd-26th, Bozen, Italy
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33749030797
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note
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Calculation of the overall prediction parameter provides information on the accuracy of the model in predicting properties of the whole set of compounds.
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26
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33749007761
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note
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Penalty factor values in the SL range from 0.373 to 5.530. The threshold value of the penalty factors was arbitrarily defined, so as to result in a reasonably restricted number of selected compounds. 668 compounds of the SL had a penalty factor value less than 1 (about 13%).
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33749002922
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Details of the software can be found at the Molecular Discovery web page
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Details of the software can be found at the Molecular Discovery web page: http://www.moldiscovery.com/softvolsurf.php.
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36
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0034131292
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40
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33749026162
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A novel pyrrole compound, LL4858, is currently in development by Lupin Limited (US 2005 026128A1, WO 2004 026828)
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A novel pyrrole compound, LL4858, is currently in development by Lupin Limited (US 2005 026128A1, WO 2004 026828).
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Compounds 8a and 8b proved inseparable by flash chromatography; they were used in the next step as a mixture.
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