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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Relationship between molecular connectivity and carcinogenic activity: a confirmation with a new software program based on graph theory.</title><author><name sortKey="Malacarne, D" sort="Malacarne, D" uniqKey="Malacarne D" first="D" last="Malacarne">D. Malacarne</name></author><author><name sortKey="Pesenti, R" sort="Pesenti, R" uniqKey="Pesenti R" first="R" last="Pesenti">R. Pesenti</name></author><author><name sortKey="Paolucci, M" sort="Paolucci, M" uniqKey="Paolucci M" first="M" last="Paolucci">M. Paolucci</name></author><author><name sortKey="Parodi, S" sort="Parodi, S" uniqKey="Parodi S" first="S" last="Parodi">S. Parodi</name></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">8275991</idno><idno type="pmc">1519819</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC1519819</idno><idno type="RBID">PMC:1519819</idno><date when="1993">1993</date><idno type="wicri:Area/Pmc/Corpus">000257</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000257</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">Relationship between molecular connectivity and carcinogenic activity: a confirmation with a new software program based on graph theory.</title><author><name sortKey="Malacarne, D" sort="Malacarne, D" uniqKey="Malacarne D" first="D" last="Malacarne">D. Malacarne</name></author><author><name sortKey="Pesenti, R" sort="Pesenti, R" uniqKey="Pesenti R" first="R" last="Pesenti">R. Pesenti</name></author><author><name sortKey="Paolucci, M" sort="Paolucci, M" uniqKey="Paolucci M" first="M" last="Paolucci">M. Paolucci</name></author><author><name sortKey="Parodi, S" sort="Parodi, S" uniqKey="Parodi S" first="S" last="Parodi">S. Parodi</name></author></analytic><series><title level="j">Environmental Health Perspectives</title><idno type="ISSN">0091-6765</idno><imprint><date when="1993">1993</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p>For a database of 826 chemicals tested for carcinogenicity, we fragmented the structural formula of the chemicals into all possible contiguous-atom fragments with size between two and eight (nonhydrogen) atoms. The fragmentation was obtained using a new software program based on graph theory. We used 80% of the chemicals as a training set and 20% as a test set. The two sets were obtained by random sorting. From the training sets, an average (8 computer runs with independently sorted chemicals) of 315 different fragments were significantly (p < 0.125) associated with carcinogenicity or lack thereof. Even using this relatively low level of statistical significance, 23% of the molecules of the test sets lacked significant fragments. For 77% of the molecules of the test sets, we used the presence of significant fragments to predict carcinogenicity. The average level of accuracy of the predictions in the test sets was 67.5%. Chemicals containing only positive fragments were predicted with an accuracy of 78.7%. The level of accuracy was around 60% for chemicals characterized by contradictory fragments or only negative fragments. In a parallel manner, we performed eight paired runs in which carcinogenicity was attributed randomly to the molecules of the training sets. The fragments generated by these pseudo-training sets were devoid of any predictivity in the corresponding test sets. Using an independent software program, we confirmed (for the complex biological endpoint of carcinogenicity) the validity of a structure-activity relationship approach of the type proposed by Klopman and Rosenkranz with their CASE program.</p><sec sec-type="scanned-figures"><title>Images</title><fig id="F1"><label>Figure 1.</label><graphic xlink:href="envhper00374-0064-a" xlink:role="334"></graphic></fig><fig id="F2"><label>Figure 2.</label><graphic xlink:href="envhper00374-0064-b" xlink:role="334"></graphic></fig><fig id="F3"><label>Figure 3.</label><graphic xlink:href="envhper00374-0067-a" xlink:role="337"></graphic></fig><fig id="F4"><label>Figure 4.</label><graphic xlink:href="envhper00374-0067-b" xlink:role="337"></graphic></fig><fig id="F5"><label>Figure 5.</label><graphic xlink:href="envhper00374-0067-c" xlink:role="337"></graphic></fig><fig id="F6"><label>Figure 6.</label><graphic xlink:href="envhper00374-0067-d" xlink:role="337"></graphic></fig></sec></div></front></TEI><pmc article-type="research-article"><pmc-dir>properties open_access</pmc-dir>
<front><journal-meta><journal-id journal-id-type="nlm-ta">Environ Health Perspect</journal-id><journal-title>Environmental Health Perspectives</journal-title><issn pub-type="ppub">0091-6765</issn></journal-meta><article-meta><article-id pub-id-type="pmid">8275991</article-id><article-id pub-id-type="pmc">1519819</article-id><article-categories><subj-group subj-group-type="heading"><subject>Research Article</subject></subj-group></article-categories><title-group><article-title>Relationship between molecular connectivity and carcinogenic activity: a confirmation with a new software program based on graph theory.</article-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Malacarne</surname><given-names>D</given-names></name></contrib><contrib contrib-type="author"><name><surname>Pesenti</surname><given-names>R</given-names></name></contrib><contrib contrib-type="author"><name><surname>Paolucci</surname><given-names>M</given-names></name></contrib><contrib contrib-type="author"><name><surname>Parodi</surname><given-names>S</given-names></name></contrib></contrib-group><aff>Istituto Nazionale per la Ricerca sul Cancro, Genova, Italy.</aff><pub-date pub-type="ppub"><month>9</month><year>1993</year></pub-date><volume>101</volume><issue>4</issue><fpage>332</fpage><lpage>342</lpage><abstract><p>For a database of 826 chemicals tested for carcinogenicity, we fragmented the structural formula of the chemicals into all possible contiguous-atom fragments with size between two and eight (nonhydrogen) atoms. The fragmentation was obtained using a new software program based on graph theory. We used 80% of the chemicals as a training set and 20% as a test set. The two sets were obtained by random sorting. From the training sets, an average (8 computer runs with independently sorted chemicals) of 315 different fragments were significantly (p < 0.125) associated with carcinogenicity or lack thereof. Even using this relatively low level of statistical significance, 23% of the molecules of the test sets lacked significant fragments. For 77% of the molecules of the test sets, we used the presence of significant fragments to predict carcinogenicity. The average level of accuracy of the predictions in the test sets was 67.5%. Chemicals containing only positive fragments were predicted with an accuracy of 78.7%. The level of accuracy was around 60% for chemicals characterized by contradictory fragments or only negative fragments. In a parallel manner, we performed eight paired runs in which carcinogenicity was attributed randomly to the molecules of the training sets. The fragments generated by these pseudo-training sets were devoid of any predictivity in the corresponding test sets. Using an independent software program, we confirmed (for the complex biological endpoint of carcinogenicity) the validity of a structure-activity relationship approach of the type proposed by Klopman and Rosenkranz with their CASE program.</p><sec sec-type="scanned-figures"><title>Images</title><fig id="F1"><label>Figure 1.</label><graphic xlink:href="envhper00374-0064-a" xlink:role="334"></graphic></fig><fig id="F2"><label>Figure 2.</label><graphic xlink:href="envhper00374-0064-b" xlink:role="334"></graphic></fig><fig id="F3"><label>Figure 3.</label><graphic xlink:href="envhper00374-0067-a" xlink:role="337"></graphic></fig><fig id="F4"><label>Figure 4.</label><graphic xlink:href="envhper00374-0067-b" xlink:role="337"></graphic></fig><fig id="F5"><label>Figure 5.</label><graphic xlink:href="envhper00374-0067-c" xlink:role="337"></graphic></fig><fig id="F6"><label>Figure 6.</label><graphic xlink:href="envhper00374-0067-d" xlink:role="337"></graphic></fig></sec></abstract></article-meta></front><body><supplementary-material content-type="scanned-pages"><graphic xlink:href="envhper00374-0062.tif" xlink:title="scanned-page" xlink:role="332" mimetype="image" mime-subtype="tiff"></graphic><graphic xlink:href="envhper00374-0063.tif" xlink:title="scanned-page" xlink:role="333" mimetype="image" mime-subtype="tiff"></graphic><graphic xlink:href="envhper00374-0064.tif" xlink:title="scanned-page" xlink:role="334" mimetype="image" mime-subtype="tiff"></graphic><graphic xlink:href="envhper00374-0065.tif" xlink:title="scanned-page" xlink:role="335" mimetype="image" mime-subtype="tiff"></graphic><graphic xlink:href="envhper00374-0066.tif" xlink:title="scanned-page" xlink:role="336" mimetype="image" mime-subtype="tiff"></graphic><graphic xlink:href="envhper00374-0067.tif" xlink:title="scanned-page" xlink:role="337" mimetype="image" mime-subtype="tiff"></graphic><graphic xlink:href="envhper00374-0068.tif" xlink:title="scanned-page" xlink:role="338" mimetype="image" mime-subtype="tiff"></graphic><graphic xlink:href="envhper00374-0069.tif" xlink:title="scanned-page" xlink:role="339" mimetype="image" mime-subtype="tiff"></graphic><graphic xlink:href="envhper00374-0070.tif" xlink:title="scanned-page" xlink:role="340" mimetype="image" mime-subtype="tiff"></graphic><graphic xlink:href="envhper00374-0071.tif" xlink:title="scanned-page" xlink:role="341" mimetype="image" mime-subtype="tiff"></graphic><graphic xlink:href="envhper00374-0072.tif" xlink:title="scanned-page" xlink:role="342" mimetype="image" mime-subtype="tiff"></graphic></supplementary-material></body></pmc></record>Pour manipuler ce document sous Unix (Dilib)
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