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<art>
   <ui>1752-153X-2-S1-P13</ui>
   <ji>1752-153X</ji>
   <fm>
      <dochead>Poster presentation</dochead>
      <bibl>
         <title>
            <p>Calculation of lipophilicity for Pt(II) complexes: experimental comparison of several methods</p>
         </title>
         <aug>
            <au id="A1" ca="yes">
               <snm>Tetko</snm>
               <mi>V</mi>
               <fnm>Igor</fnm>
               <insr iid="I1"/>
            </au>
            <au id="A2">
               <snm>Jaroszewicz</snm>
               <fnm>I</fnm>
               <insr iid="I2"/>
            </au>
            <au id="A3">
               <snm>Platts</snm>
               <fnm>J</fnm>
               <insr iid="I3"/>
            </au>
            <au id="A4">
               <snm>Kuduk-Jaworska</snm>
               <fnm>J</fnm>
               <insr iid="I2"/>
            </au>
         </aug>
         <insg>
            <ins id="I1">
               <p>GSF - National Research Centre for Environment and Health, Institute for Bioinformatics, Ingolstaedter Landstrasse 1, D-85764 Neuherberg, Germany</p>
            </ins>
            <ins id="I2">
               <p>Wroclaw, Poland</p>
            </ins>
            <ins id="I3">
               <p>Cardiff, UK</p>
            </ins>
         </insg>
         <source>Chemistry Central Journal</source>
         <supplement>
            <title>
               <p>3rd German Conference on Chemoinformatics: 21. CIC-Workshop</p>
            </title>
            <note>Meeting abstracts - A single PDF containing all abstracts in this Supplement is available <a href="http://www.biomedcentral.com/content/files/pdf/1752-153X-2-S1-full.pdf">here</a>.</note>
            <url>http://www.biomedcentral.com/content/pdf/1752-153X-2-S1-info.pdf</url>
         </supplement>
         <conference>
            <title>
               <p>3rd German Conference on Chemoinformatics</p>
            </title>
            <location>Goslar, Germany</location>
            <date-range>11-13 November 2007</date-range>
            <url>http://www.gdch.de/gcc2007</url>
         </conference>
         <issn>1752-153X</issn>
         <pubdate>2008</pubdate>
         <volume>2</volume>
         <issue>Suppl 1</issue>
         <fpage>P13</fpage>
         <url>http://www.journal.chemistrycentral.com/content/2/S1/P13</url>
         <xrefbib>
            <pubid idtype="doi">10.1186/1752-153X-2-S1-P13</pubid>
         </xrefbib>
      </bibl>
      <history>
         <pub>
            <date>
               <day>26</day>
               <month>03</month>
               <year>2008</year>
            </date>
         </pub>
      </history>
      <cpyrt>
         <year>2008</year>
         <collab>Tetko et al.</collab>
      </cpyrt>
   </fm>
   <bdy>
      <sec>
         <st>
            <p/>
         </st>
         <p>Platinum containing compounds are promising antitumor agents, but must enter cells before reaching their main biological target, namely DNA. Their distribution within the body, and hence their activity is to a large extent determined by their lipophilicity, thus there is a strong interest to develop computational methods to predict this important property. This study analyses accuracy of five methods, namely ALOGPS <abbrgrp><abbr bid="B1">1</abbr></abbrgrp>, KOWWIN <abbrgrp><abbr bid="B2">2</abbr></abbrgrp>, CLOGP <abbrgrp><abbr bid="B3">3</abbr></abbrgrp> and two quantum chemical approaches <abbrgrp><abbr bid="B4">4</abbr><abbr bid="B5">5</abbr></abbrgrp>, to predict octanol/water partition coefficients (logP) for sets of 43 and 12 Pt(II) complexes, collected from the literature and measured by the authors, respectively. Fragment-based methods for logP estimation give generally poor results due to lack of suitable values for metal-containing fragments. However, the ALOGPS program can be extended with data from the first set in LIBRARY mode <abbrgrp><abbr bid="B6">6</abbr><abbr bid="B7">7</abbr></abbrgrp>, and in this way resulted in the highest prediction ability for the measured molecules. The program was also able to correctly predict errors in calculated logP values for new molecules using the algorithm described in <abbrgrp><abbr bid="B8">8</abbr></abbrgrp>.</p>
      </sec>
   </bdy>
   <bm>
      <refgrp>
         <bibl id="B1">
            <title>
               <p>Application of associative neural networks for prediction of lipophilicity in alogps 2.1 program</p>
            </title>
            <aug>
               <au>
                  <snm>Tetko</snm>
                  <fnm>IV</fnm>
               </au>
               <au>
                  <snm>Tanchuk</snm>
                  <fnm>VY</fnm>
               </au>
            </aug>
            <source>J Chem Inf Comput Sci</source>
            <pubdate>2002</pubdate>
            <volume>42</volume>
            <fpage>1136</fpage>
            <lpage>1145</lpage>
            <xrefbib>
               <pubidlist>
                  <pubid idtype="doi">10.1021/ci025515j</pubid>
                  <pubid idtype="pmpid" link="fulltext">12377001</pubid>
               </pubidlist>
            </xrefbib>
         </bibl>
         <bibl id="B2">
            <title>
               <p>Atom/fragment contribution method for estimating octanol-water partition coefficients</p>
            </title>
            <aug>
               <au>
                  <snm>Meylan</snm>
                  <fnm>WM</fnm>
               </au>
               <au>
                  <snm>Howard</snm>
                  <fnm>PH</fnm>
               </au>
            </aug>
            <source>J Pharm Sci</source>
            <pubdate>1995</pubdate>
            <volume>84</volume>
            <fpage>83</fpage>
            <lpage>92</lpage>
            <xrefbib>
               <pubidlist>
                  <pubid idtype="doi">10.1002/jps.2600840120</pubid>
                  <pubid idtype="pmpid">7714751</pubid>
               </pubidlist>
            </xrefbib>
         </bibl>
         <bibl id="B3">
            <title>
               <p>Calculating log p(oct) with no missing fragments; the problem of estimating new interaction parameters</p>
            </title>
            <aug>
               <au>
                  <snm>Leo</snm>
                  <fnm>AJ</fnm>
               </au>
               <au>
                  <snm>Hoekman</snm>
                  <fnm>D</fnm>
               </au>
            </aug>
            <source>Perspect Drug Discov Des</source>
            <pubdate>2000</pubdate>
            <volume>18</volume>
            <fpage>19</fpage>
            <lpage>38</lpage>
            <xrefbib>
               <pubid idtype="doi">10.1023/A:1008739110753</pubid>
            </xrefbib>
         </bibl>
         <bibl id="B4">
            <title>
               <p>Calculation of the hydrophobicity of platinum drugs</p>
            </title>
            <aug>
               <au>
                  <snm>Platts</snm>
                  <fnm>JA</fnm>
               </au>
               <au>
                  <snm>Hibbs</snm>
                  <fnm>DE</fnm>
               </au>
               <au>
                  <snm>Hambley</snm>
                  <fnm>TW</fnm>
               </au>
               <au>
                  <snm>Hall</snm>
                  <fnm>MD</fnm>
               </au>
            </aug>
            <source>J Med Chem</source>
            <pubdate>2001</pubdate>
            <volume>44</volume>
            <fpage>472</fpage>
            <lpage>474</lpage>
            <xrefbib>
               <pubidlist>
                  <pubid idtype="doi">10.1021/jm001080k</pubid>
                  <pubid idtype="pmpid">11462986</pubid>
               </pubidlist>
            </xrefbib>
         </bibl>
         <bibl id="B5">
            <title>
               <p>The rp-hplc measurement and qspr analysis of logp(o/w) values of several pt(ii) complexes</p>
            </title>
            <aug>
               <au>
                  <snm>Platts</snm>
                  <fnm>JA</fnm>
               </au>
               <au>
                  <snm>Oldfield</snm>
                  <fnm>SP</fnm>
               </au>
               <au>
                  <snm>Reif</snm>
                  <fnm>MM</fnm>
               </au>
               <au>
                  <snm>Palmucci</snm>
                  <fnm>A</fnm>
               </au>
               <au>
                  <snm>Gabano</snm>
                  <fnm>E</fnm>
               </au>
               <au>
                  <snm>Osella</snm>
                  <fnm>D</fnm>
               </au>
            </aug>
            <source>J Inorg Biochem</source>
            <pubdate>2006</pubdate>
            <volume>100</volume>
            <fpage>1199</fpage>
            <lpage>1207</lpage>
            <xrefbib>
               <pubidlist>
                  <pubid idtype="doi">10.1016/j.jinorgbio.2006.01.035</pubid>
                  <pubid idtype="pmpid" link="fulltext">16530269</pubid>
               </pubidlist>
            </xrefbib>
         </bibl>
         <bibl id="B6">
            <title>
               <p>Application of ALOGPS 2.1 to predict log d distribution coefficient for Pfizer proprietary compounds</p>
            </title>
            <aug>
               <au>
                  <snm>Tetko</snm>
                  <fnm>IV</fnm>
               </au>
               <au>
                  <snm>Poda</snm>
                  <fnm>GI</fnm>
               </au>
            </aug>
            <source>J Med Chem</source>
            <pubdate>2004</pubdate>
            <volume>47</volume>
            <fpage>5601</fpage>
            <lpage>5604</lpage>
            <xrefbib>
               <pubidlist>
                  <pubid idtype="doi">10.1021/jm049509l</pubid>
                  <pubid idtype="pmpid" link="fulltext">15509156</pubid>
               </pubidlist>
            </xrefbib>
         </bibl>
         <bibl id="B7">
            <title>
               <p>Application of ALOGPS to predict 1-octanol/water distribution coefficients, logP, and logD, of astrazeneca in-house database</p>
            </title>
            <aug>
               <au>
                  <snm>Tetko</snm>
                  <fnm>IV</fnm>
               </au>
               <au>
                  <snm>Bruneau</snm>
                  <fnm>P</fnm>
               </au>
            </aug>
            <source>J Pharm Sci</source>
            <pubdate>2004</pubdate>
            <volume>93</volume>
            <fpage>3103</fpage>
            <lpage>3110</lpage>
            <xrefbib>
               <pubidlist>
                  <pubid idtype="doi">10.1002/jps.20217</pubid>
                  <pubid idtype="pmpid" link="fulltext">15514985</pubid>
               </pubidlist>
            </xrefbib>
         </bibl>
         <bibl id="B8">
            <title>
               <p>Can we estimate the accuracy of adme-tox predictions?</p>
            </title>
            <aug>
               <au>
                  <snm>Tetko</snm>
                  <fnm>IV</fnm>
               </au>
               <au>
                  <snm>Bruneau</snm>
                  <fnm>P</fnm>
               </au>
               <au>
                  <snm>Rohrer</snm>
                  <fnm>DC</fnm>
               </au>
               <au>
                  <snm>Poda</snm>
                  <fnm>GI</fnm>
               </au>
            </aug>
            <source>Drug Discov Today</source>
            <pubdate>2006</pubdate>
            <volume>11</volume>
            <fpage>700</fpage>
            <lpage>707</lpage>
            <xrefbib>
               <pubidlist>
                  <pubid idtype="doi">10.1016/j.drudis.2006.06.013</pubid>
                  <pubid idtype="pmpid" link="fulltext">16846797</pubid>
               </pubidlist>
            </xrefbib>
         </bibl>
      </refgrp>
   </bm>
</art>
