{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,2]],"date-time":"2026-05-02T19:00:48Z","timestamp":1777748448747,"version":"3.51.4"},"reference-count":0,"publisher":"SAGE Publications","issue":"1-2","license":[{"start":{"date-parts":[[2012,1,1]],"date-time":"2012-01-01T00:00:00Z","timestamp":1325376000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/journals.sagepub.com\/page\/policies\/text-and-data-mining-license"}],"content-domain":{"domain":["journals.sagepub.com"],"crossmark-restriction":true},"short-container-title":["In Silico Biology: Journal of Biological Systems Modeling and Multi-Scale Simulation"],"published-print":{"date-parts":[[2012,2]]},"abstract":"<jats:p>ChemModLab, written by the ECCR @ NCSU consortium under NIH support, is a toolbox for fitting and assessing quantitative structure-activity relationships (QSARs). Its elements are: a cheminformatic front end used to supply molecular descriptors for use in modeling; a set of methods for fitting models; and methods for validating the resulting model. Compounds may be input as structures from which standard descriptors will be calculated using the freely available cheminformatic front end PowerMV; PowerMV also supports compound visualization. In addition, the user can directly input their own choices of descriptors, so the capability for comparing descriptors is effectively unlimited. The statistical methodologies comprise a comprehensive collection of approaches whose validity and utility have been accepted by experts in the fields. As far as possible, these tools are implemented in open-source software linked into the flexible R platform, giving the user the capability of applying many different QSAR modeling methods in a seamless way. As promising new QSAR methodologies emerge from the statistical and data-mining communities, they will be incorporated in the laboratory. The web site also incorporates links to public-domain data sets that can be used as test cases for proposed new modeling methods.<\/jats:p>\n                  <jats:p>The capabilities of ChemModLab are illustrated using a variety of biological responses, with different modeling methodologies being applied to each. These show clear differences in quality of the fitted QSAR model, and in computational requirements.<\/jats:p>\n                  <jats:p>The laboratory is web-based, and use is free. Researchers with new assay data, a new descriptor set, or a new modeling method may readily build QSAR models and benchmark their results against other findings. Users may also examine the diversity of the molecules identified by a QSAR model. Moreover, users have the choice of placing their data sets in a public area to facilitate communication with other researchers; or can keep them hidden to preserve confidentiality.<\/jats:p>","DOI":"10.3233\/ci-2008-0016","type":"journal-article","created":{"date-parts":[[2025,1,20]],"date-time":"2025-01-20T06:05:32Z","timestamp":1737353132000},"page":"61-81","update-policy":"https:\/\/doi.org\/10.1177\/sage-journals-update-policy","source":"Crossref","is-referenced-by-count":3,"title":["ChemModLab: A Web-Based Cheminformatics Modeling Laboratory"],"prefix":"10.1177","volume":"11","author":[{"given":"Jacqueline M.","family":"Hughes-Oliver","sequence":"first","affiliation":[{"name":"Department of Statistics, North Carolina State\r\t\t\t University, Raleigh, NC, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Atina D.","family":"Brooks","sequence":"additional","affiliation":[{"name":"Department of Statistics, North Carolina State\r\t\t\t University, Raleigh, NC, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"William J.","family":"Welch","sequence":"additional","affiliation":[{"name":"Department of Statistics, University of British\r\t\t\t Columbia, Vancouver, Canada"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Morteza G.","family":"Khaledi","sequence":"additional","affiliation":[{"name":"Department of Chemistry, North Carolina State\r\t\t\t University, Raleigh, NC, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Douglas","family":"Hawkins","sequence":"additional","affiliation":[{"name":"School of Statistics, University of Minnesota,\r\t\t\t Minneapolis, MN, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"S. Stanley","family":"Young","sequence":"additional","affiliation":[{"name":"National Institute of Statistical Sciences, Research\r\t\t\t Triangle Park, NC, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Kirtesh","family":"Patil","sequence":"additional","affiliation":[{"name":"Department of Computer Science, North Carolina State\r\t\t\t University, Raleigh, NC, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Gary W.","family":"Howell","sequence":"additional","affiliation":[{"name":"Information Technology Division, North Carolina State\r\t\t\t University, Raleigh, NC, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Raymond T.","family":"Ng","sequence":"additional","affiliation":[{"name":"Department of Computer Science, University of British\r\t\t\t Columbia, Vancouver, Canada"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Moody T.","family":"Chu","sequence":"additional","affiliation":[{"name":"Department of Mathematics, North Carolina State\r\t\t\t University, Raleigh, NC, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"179","published-online":{"date-parts":[[2012,1,1]]},"container-title":["In Silico Biology: Journal of Biological Systems Modeling and Multi-Scale Simulation"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/journals.sagepub.com\/doi\/pdf\/10.3233\/CI-2008-0016","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/journals.sagepub.com\/doi\/pdf\/10.3233\/CI-2008-0016","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,4,29]],"date-time":"2026-04-29T11:49:17Z","timestamp":1777463357000},"score":1,"resource":{"primary":{"URL":"https:\/\/journals.sagepub.com\/doi\/10.3233\/CI-2008-0016"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2012,1,1]]},"references-count":0,"journal-issue":{"issue":"1-2","published-print":{"date-parts":[[2012,2]]}},"alternative-id":["10.3233\/CI-2008-0016"],"URL":"https:\/\/doi.org\/10.3233\/ci-2008-0016","relation":{"is-cited-by":[{"id-type":"doi","id":"10.1186\/s13321-018-0309-4","asserted-by":"object"},{"id-type":"doi","id":"10.1186\/s12859-018-2492-8","asserted-by":"object"}]},"ISSN":["1386-6338","1434-3207"],"issn-type":[{"value":"1386-6338","type":"print"},{"value":"1434-3207","type":"electronic"}],"subject":[],"published":{"date-parts":[[2012,1,1]]}}}