{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,26]],"date-time":"2026-02-26T00:53:35Z","timestamp":1772067215323,"version":"3.50.1"},"reference-count":30,"publisher":"American Chemical Society (ACS)","issue":"11","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2008,11,24]]},"DOI":"10.1021\/ci800164u","type":"journal-article","created":{"date-parts":[[2008,11,5]],"date-time":"2008-11-05T10:01:27Z","timestamp":1225879287000},"page":"2196-2206","source":"Crossref","is-referenced-by-count":16,"title":["Practical Outcomes of Applying Ensemble Machine Learning Classifiers to High-Throughput Screening (HTS) Data Analysis and Screening"],"prefix":"10.1021","volume":"48","author":[{"given":"Kirk","family":"Simmons","sequence":"first","affiliation":[{"name":"Simmons Consulting, 52 Windybush Way, Titusville, New Jersey 08560, DuPont Stine Haskell Research Laboratories, 1090 Elkton Road, Newark, Delaware 19711, DuPont Engineering Research and Technology, POB 80249, Wilmington, Delaware 19880, Drexel University, 3141 Chestnut Street, Philadelphia, Pennsylvania 19104, Sun Edge, LLC, 147 Tuckahoe Lane, Bear, Delaware 19701, and Quantum Leap Innovations, 3 Innovation Way, Suite 100, Newark, Delaware 19711"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"John","family":"Kinney","sequence":"additional","affiliation":[{"name":"Simmons Consulting, 52 Windybush Way, Titusville, New Jersey 08560, DuPont Stine Haskell Research Laboratories, 1090 Elkton Road, Newark, Delaware 19711, DuPont Engineering Research and Technology, POB 80249, Wilmington, Delaware 19880, Drexel University, 3141 Chestnut Street, Philadelphia, Pennsylvania 19104, Sun Edge, LLC, 147 Tuckahoe Lane, Bear, Delaware 19701, and Quantum Leap Innovations, 3 Innovation Way, Suite 100, Newark, Delaware 19711"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Aaron","family":"Owens","sequence":"additional","affiliation":[{"name":"Simmons Consulting, 52 Windybush Way, Titusville, New Jersey 08560, DuPont Stine Haskell Research Laboratories, 1090 Elkton Road, Newark, Delaware 19711, DuPont Engineering Research and Technology, POB 80249, Wilmington, Delaware 19880, Drexel University, 3141 Chestnut Street, Philadelphia, Pennsylvania 19104, Sun Edge, LLC, 147 Tuckahoe Lane, Bear, Delaware 19701, and Quantum Leap Innovations, 3 Innovation Way, Suite 100, Newark, Delaware 19711"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Daniel A.","family":"Kleier","sequence":"additional","affiliation":[{"name":"Simmons Consulting, 52 Windybush Way, Titusville, New Jersey 08560, DuPont Stine Haskell Research Laboratories, 1090 Elkton Road, Newark, Delaware 19711, DuPont Engineering Research and Technology, POB 80249, Wilmington, Delaware 19880, Drexel University, 3141 Chestnut Street, Philadelphia, Pennsylvania 19104, Sun Edge, LLC, 147 Tuckahoe Lane, Bear, Delaware 19701, and Quantum Leap Innovations, 3 Innovation Way, Suite 100, Newark, Delaware 19711"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Karen","family":"Bloch","sequence":"additional","affiliation":[{"name":"Simmons Consulting, 52 Windybush Way, Titusville, New Jersey 08560, DuPont Stine Haskell Research Laboratories, 1090 Elkton Road, Newark, Delaware 19711, DuPont Engineering Research and Technology, POB 80249, Wilmington, Delaware 19880, Drexel University, 3141 Chestnut Street, Philadelphia, Pennsylvania 19104, Sun Edge, LLC, 147 Tuckahoe Lane, Bear, Delaware 19701, and Quantum Leap Innovations, 3 Innovation Way, Suite 100, Newark, Delaware 19711"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Dave","family":"Argentar","sequence":"additional","affiliation":[{"name":"Simmons Consulting, 52 Windybush Way, Titusville, New Jersey 08560, DuPont Stine Haskell Research Laboratories, 1090 Elkton Road, Newark, Delaware 19711, DuPont Engineering Research and Technology, POB 80249, Wilmington, Delaware 19880, Drexel University, 3141 Chestnut Street, Philadelphia, Pennsylvania 19104, Sun Edge, LLC, 147 Tuckahoe Lane, Bear, Delaware 19701, and Quantum Leap Innovations, 3 Innovation Way, Suite 100, Newark, Delaware 19711"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Alicia","family":"Walsh","sequence":"additional","affiliation":[{"name":"Simmons Consulting, 52 Windybush Way, Titusville, New Jersey 08560, DuPont Stine Haskell Research Laboratories, 1090 Elkton Road, Newark, Delaware 19711, DuPont Engineering Research and Technology, POB 80249, Wilmington, Delaware 19880, Drexel University, 3141 Chestnut Street, Philadelphia, Pennsylvania 19104, Sun Edge, LLC, 147 Tuckahoe Lane, Bear, Delaware 19701, and Quantum Leap Innovations, 3 Innovation Way, Suite 100, Newark, Delaware 19711"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ganesh","family":"Vaidyanathan","sequence":"additional","affiliation":[{"name":"Simmons Consulting, 52 Windybush Way, Titusville, New Jersey 08560, DuPont Stine Haskell Research Laboratories, 1090 Elkton Road, Newark, Delaware 19711, DuPont Engineering Research and Technology, POB 80249, Wilmington, Delaware 19880, Drexel University, 3141 Chestnut Street, Philadelphia, Pennsylvania 19104, Sun Edge, LLC, 147 Tuckahoe Lane, Bear, Delaware 19701, and Quantum Leap Innovations, 3 Innovation Way, Suite 100, Newark, Delaware 19711"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2008,11,5]]},"reference":[{"issue":"1","key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1021\/ci050520j","volume":"47","author":"Zhang Q.-Y.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"issue":"2","key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"526","DOI":"10.1021\/ci6004993","volume":"47","author":"Teramoto R.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"issue":"1","key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"150","DOI":"10.1021\/ci060164k","volume":"47","author":"Palmer D. S.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"issue":"1","key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"92","DOI":"10.1021\/ci6002619","volume":"47","author":"Eitrich T.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"issue":"2","key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"264","DOI":"10.1021\/ci600289v","volume":"47","author":"Ehrman T. M.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"issue":"3","key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"989","DOI":"10.1021\/ci600563w","volume":"47","author":"Dutta D.","year":"2007","journal-title":"J. Chem. Inf. Model"},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"219","DOI":"10.1021\/ci600332j","volume":"47","author":"Bruce C. L.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"issue":"5","key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"2110","DOI":"10.1021\/ci050529l","volume":"46","author":"Ganguly M.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"issue":"1","key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"416","DOI":"10.1021\/ci050375+","volume":"46","author":"Arodz T.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"issue":"3","key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"786","DOI":"10.1021\/ci0500379","volume":"45","author":"Svetnik V.","year":"2005","journal-title":"J. Chem. Inf. Model."},{"issue":"4","key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"952","DOI":"10.1021\/ci050049u","volume":"45","author":"Li S.","year":"2005","journal-title":"J. Chem. Inf. Model."},{"issue":"6","key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"1897","DOI":"10.1021\/ci0401219","volume":"44","author":"Gini G.","year":"2004","journal-title":"J. Chem. Inf. Comput. Sci."},{"issue":"3","key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"941","DOI":"10.1021\/ci034023j","volume":"43","author":"van Rhee A. M.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci"},{"issue":"2","key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"525","DOI":"10.1021\/ci020058s","volume":"43","author":"Tong W.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"issue":"6","key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"1947","DOI":"10.1021\/ci034160g","volume":"43","author":"Svetnik V.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"issue":"2","key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"674","DOI":"10.1021\/ci0202741","volume":"43","author":"Manallack D. T.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"issue":"6","key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"2163","DOI":"10.1021\/ci034129e","volume":"43","author":"Lanctot J. K.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci"},{"issue":"4","key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"903","DOI":"10.1021\/ci0203702","volume":"42","author":"Agrafiotis D. K.","year":"2002","journal-title":"J. Chem. Inf. Comput. Sci"},{"key":"ref19\/cit19","doi-asserted-by":"crossref","unstructured":"Simmons, K.; Kinney, J.; Owens, A.; Kleier, D.; Bloch, K.; Argentar, D.; Walsh, A.; Vaidyanathan, G. A,Comparative Study of Machine-Learning and Chemometric Tools for Analysis of In-vivo High-Throughput Screening Data.J. Chem. Inf. Model.2008, 48 (8), 1663\u20131668.","DOI":"10.1021\/ci800142d"},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"195","DOI":"10.1021\/ci990162i","volume":"40","author":"Livingston D. J.","year":"2000","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"233","DOI":"10.1021\/ci0001482","volume":"41","author":"Bajorath J.","year":"2001","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"64","DOI":"10.1021\/ci00046a002","volume":"25","author":"Carhart R.","year":"1985","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref31\/cit31","unstructured":"MolconnZmanual, version 4, EduSoft, Ashland, VA.http:\/\/www.edusoft-lc.com\/molconn\/manuals\/400\/(accessed July 20, 2008)."},{"key":"ref32\/cit32","unstructured":"Pearlman, R. S.; Smith, K. M.Novel Software Tools for Chemical Diversity. InPerspective in Drug Discovery and Design;Kubinyi, H.; Folkers, G.; Martin, Y. C., Eds.KLUWER\/ESCOM:Dordrecht, 1998; Vols.7\/8, p31."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","unstructured":"Owens, A. J. D. L.; Filkin, D. L.Efficient training of the Back Propagation Network by solving a system of stiff ordinary differential equations. International Joint Conference on Neural Networks, II,Washington, DC, 1989; pp381\u2212386.","DOI":"10.1109\/IJCNN.1989.118726"},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"227","DOI":"10.1196\/annals.1310.019","volume":"1020","author":"Vaidyanathan G.","year":"2004","journal-title":"Ann. N.Y. Acad. Sci."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1613\/jair.63","volume":"2","author":"Murphy S. K.","year":"1994","journal-title":"J. Artif. Intell. Re."},{"key":"ref37\/cit37","unstructured":"Hawkins, D. Formal Inference-Based Recursive Modeling, version 2.3, Univ. of Minnesota, Duluth, MN, 1999."},{"issue":"6","key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"1912","DOI":"10.1021\/ci049782w","volume":"44","author":"Sheridan R. P.","year":"2004","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"305","DOI":"10.1021\/ci970056l","volume":"38","author":"Reynolds C. H.","year":"1998","journal-title":"J. Chem. Inf. Comput. Sci."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci800164u","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,4]],"date-time":"2023-04-04T04:06:59Z","timestamp":1680581219000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci800164u"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2008,11,5]]},"references-count":30,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2008,11,24]]}},"alternative-id":["10.1021\/ci800164u"],"URL":"https:\/\/doi.org\/10.1021\/ci800164u","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2008,11,5]]}}}