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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>
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<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>
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<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>
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</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>
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