{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,10]],"date-time":"2026-06-10T16:25:09Z","timestamp":1781108709798,"version":"3.54.1"},"reference-count":78,"publisher":"IGI Global Scientific Publishing","issue":"2","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2012,7,1]]},"abstract":"<p>In this paper, the authors present an effort to increase the applicability domain (AD) by means of retraining models using a database of 701 great dissimilar molecules presenting anti-tyrosinase activity and 728 drugs with other uses. Atom-based linear indices and best subset linear discriminant analysis (LDA) were used to develop individual classification models. Eighteen individual classification-based QSAR models for the tyrosinase inhibitory activity were obtained with global accuracy varying from 88.15-91.60% in the training set and values of Matthews correlation coefficients (C) varying from 0.76-0.82. The external validation set shows globally classifications above 85.99% and 0.72 for C. All individual models were validated and fulfilled by OECD principles. A brief analysis of AD for the training set of 478 compounds and the new active compounds included in the re-training was carried out. Various assembled multiclassifier systems contained eighteen models using different selection criterions were obtained, which provide possibility of select the best strategy for particular problem. The various assembled multiclassifier systems also estimated the potency of active identified compounds. Eighteen validated potency models by OECD principles were used.<\/p>","DOI":"10.4018\/ijcce.2012070104","type":"journal-article","created":{"date-parts":[[2013,2,5]],"date-time":"2013-02-05T17:19:29Z","timestamp":1360084769000},"page":"42-144","source":"Crossref","is-referenced-by-count":0,"title":["Retrained Classification of Tyrosinase Inhibitors and \u201cIn Silico\u201d Potency Estimation by Using Atom-Type Linear Indices"],"prefix":"10.4018","volume":"2","author":[{"given":"Gerardo M.","family":"Casa\u00f1ola-Mart\u00edn","sequence":"first","affiliation":[{"name":"Universitat de Val\u00e8ncia, Spain, and Central University of Las Villas, Cuba"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mahmud Tareq Hassan","family":"Khan","sequence":"additional","affiliation":[{"name":"Gen\u00d8k \u2013 Center for Biosafety, Norway"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Huong","family":"Le-Thi-Thu","sequence":"additional","affiliation":[{"name":"Central University of Las Villas, Cuba"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yovani","family":"Marrero-Ponce","sequence":"additional","affiliation":[{"name":"Central University of Las Villas, Cuba, and Universitat de Val\u00e8ncia, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ram\u00f3n","family":"Garc\u00eda-Domenech","sequence":"additional","affiliation":[{"name":"Universitat de Val\u00e8ncia, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Francisco","family":"Torrens","sequence":"additional","affiliation":[{"name":"Universitat de Val\u00e8ncia, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Antonio","family":"Rescigno","sequence":"additional","affiliation":[{"name":"Universit\u00e0 di Cagliari, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"2432","reference":[{"key":"ijcce.2012070104-0","author":"A. C.Atkinson","year":"1985","journal-title":"Plots, transformations and regression"},{"key":"ijcce.2012070104-1","first-page":"3923","article-title":"Detection of circulating malignant cells by RT-PCR in long-term clinically disease-free I stage melanoma patients.","volume":"20","author":"A.Baldi","year":"2000","journal-title":"Anticancer Research"},{"key":"ijcce.2012070104-2","doi-asserted-by":"publisher","DOI":"10.1034\/j.1600-0625.12.s2.1.x"},{"key":"ijcce.2012070104-3","doi-asserted-by":"publisher","DOI":"10.1034\/j.1600-0749.2003.00029.x"},{"key":"ijcce.2012070104-4","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2005.09.085"},{"key":"ijcce.2012070104-5","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2006.10.067"},{"key":"ijcce.2012070104-6","doi-asserted-by":"publisher","DOI":"10.1111\/j.1747-0285.2010.01032.x"},{"key":"ijcce.2012070104-7","doi-asserted-by":"publisher","DOI":"10.1021\/jf011378z"},{"key":"ijcce.2012070104-8","doi-asserted-by":"publisher","DOI":"10.1021\/ci015504a"},{"key":"ijcce.2012070104-9","doi-asserted-by":"publisher","DOI":"10.1021\/ci025501d"},{"key":"ijcce.2012070104-10","doi-asserted-by":"publisher","DOI":"10.1016\/S0006-2952(98)00340-2"},{"key":"ijcce.2012070104-11","doi-asserted-by":"crossref","first-page":"343","DOI":"10.1016\/j.cbpa.2006.06.022","article-title":"Streamlining lead discovery by aligning in silico and high-throughput screening.","volume":"10","author":"J. W.Davies","year":"2006","journal-title":"Current Opinion in Structural Biology"},{"key":"ijcce.2012070104-12","doi-asserted-by":"publisher","DOI":"10.1021\/ci600288m"},{"key":"ijcce.2012070104-13","doi-asserted-by":"crossref","first-page":"1573","DOI":"10.2174\/0929867013371923","article-title":"Recent advances on the role of topological indices in drug discovery research.","volume":"8","author":"E.Estrada","year":"2001","journal-title":"Current Medicinal Chemistry"},{"key":"ijcce.2012070104-14","doi-asserted-by":"publisher","DOI":"10.1021\/jm991172d"},{"key":"ijcce.2012070104-15","first-page":"303","article-title":"The safety of bleaching creams containing hyroquinone.","volume":"61","author":"A. A.Fisher","year":"1998","journal-title":"Cutis"},{"key":"ijcce.2012070104-16","doi-asserted-by":"publisher","DOI":"10.1093\/jac\/dkh014"},{"key":"ijcce.2012070104-17","doi-asserted-by":"publisher","DOI":"10.1023\/A:1025386326946"},{"key":"ijcce.2012070104-18","doi-asserted-by":"publisher","DOI":"10.1016\/S1093-3263(01)00123-1"},{"key":"ijcce.2012070104-19","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2004.10.024"},{"key":"ijcce.2012070104-20","doi-asserted-by":"publisher","DOI":"10.1002\/qsar.200610151"},{"key":"ijcce.2012070104-21","doi-asserted-by":"publisher","DOI":"10.1046\/j.1365-4362.2001.01167-2.x"},{"key":"ijcce.2012070104-22","unstructured":"Jeliazkova, N. N. (2006). AMBIT: Building blocks for a future (Q)SAR decision support system. Retrieved from http:\/\/ambit.acad.bg"},{"key":"ijcce.2012070104-23","author":"R. A.Johnson","year":"1988","journal-title":"Applied multivariate statistical analysis"},{"key":"ijcce.2012070104-24","doi-asserted-by":"crossref","first-page":"587","DOI":"10.1111\/j.1346-8138.1998.tb02463.x","article-title":"Intermittent therapy for melasma inAsian patients with combined topical agents (retinoic, hydroquinone and hydrocortisone): clinical and histological studies.","volume":"25","author":"W. H.Kang","year":"1998","journal-title":"The Journal of Dermatology"},{"key":"ijcce.2012070104-25","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-4615-4857-7_72"},{"key":"ijcce.2012070104-26","doi-asserted-by":"publisher","DOI":"10.1351\/pac200779122277"},{"key":"ijcce.2012070104-27","doi-asserted-by":"publisher","DOI":"10.3109\/14756366.2010.482529"},{"key":"ijcce.2012070104-28","author":"L. B.Kier","year":"1986","journal-title":"Molecular connectivity in structure\u2013activity analysis"},{"key":"ijcce.2012070104-29","doi-asserted-by":"publisher","DOI":"10.1007\/s00018-005-5054-y"},{"key":"ijcce.2012070104-30","doi-asserted-by":"crossref","first-page":"673","DOI":"10.1016\/S0169-7161(82)02034-3","article-title":"Pattern recognition in chemistry","author":"R. B.Kowalski","year":"1982","journal-title":"Handbook of statistics"},{"key":"ijcce.2012070104-31","doi-asserted-by":"publisher","DOI":"10.1002\/9783527618279.ch44c"},{"key":"ijcce.2012070104-32","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2007.07.032"},{"key":"ijcce.2012070104-33","first-page":"143","article-title":"Copper monooxygenases: Tyrosinase and dopamine B-monooxygenase","author":"K.Lerch","year":"1981","journal-title":"Metal ions in biological system"},{"key":"ijcce.2012070104-34","doi-asserted-by":"publisher","DOI":"10.1248\/bpb.30.873"},{"key":"ijcce.2012070104-35","doi-asserted-by":"publisher","DOI":"10.3390\/80900687"},{"key":"ijcce.2012070104-36","doi-asserted-by":"publisher","DOI":"10.1021\/ci049950k"},{"key":"ijcce.2012070104-37","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-005-7575-8"},{"key":"ijcce.2012070104-38","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2004.11.040"},{"key":"ijcce.2012070104-39","doi-asserted-by":"publisher","DOI":"10.3390\/91201100"},{"key":"ijcce.2012070104-40","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2004.07.051"},{"key":"ijcce.2012070104-41","doi-asserted-by":"publisher","DOI":"10.1021\/ci050085t"},{"key":"ijcce.2012070104-42","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-006-9094-7"},{"key":"ijcce.2012070104-43","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.200600186"},{"key":"ijcce.2012070104-44","doi-asserted-by":"publisher","DOI":"10.1002\/qsar.200610156"},{"issue":"3","key":"ijcce.2012070104-45","first-page":"1","article-title":"Non-stochastic and stochastic linear indices of the molecular pseudograph's atom-adjacency matrix: A novel approach for computational in silico screening and \u201crational\u201d selection of new lead antibacterial agents.","volume":"12","author":"Y.Marrero-Ponce","year":"2005","journal-title":"Journal of Molecular Modeling"},{"key":"ijcce.2012070104-46","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2004.11.008"},{"key":"ijcce.2012070104-47","doi-asserted-by":"publisher","DOI":"10.3390\/i5110276"},{"key":"ijcce.2012070104-48","first-page":"186","article-title":"A new topological descriptors based model for predicting intestinal epithelial transport of drugs in Caco-2 cell culture.","volume":"7","author":"Y.Marrero-Ponce","year":"2004","journal-title":"Journal of Pharmacy & Pharmaceutical Sciences"},{"key":"ijcce.2012070104-49","doi-asserted-by":"publisher","DOI":"10.3390\/i4080512"},{"key":"ijcce.2012070104-50","author":"Y.Marrero-Ponce","year":"2002","journal-title":"TOMOCOMD software: Topological Molecular Computer Design for Windows, version 1.0"},{"key":"ijcce.2012070104-51","first-page":"295","article-title":"Cluster significance analysis","author":"J. W.McFarland","year":"1995","journal-title":"Chemometric methods in molecular design"},{"key":"ijcce.2012070104-52","author":"M.Negwer","year":"1987","journal-title":"Organic-chemical drugs and their synonyms"},{"key":"ijcce.2012070104-53","doi-asserted-by":"publisher","DOI":"10.1021\/ci050212l"},{"key":"ijcce.2012070104-54","doi-asserted-by":"publisher","DOI":"10.2165\/00128071-200001050-00001"},{"key":"ijcce.2012070104-55","doi-asserted-by":"publisher","DOI":"10.1016\/S1359-6446(03)02644-8"},{"key":"ijcce.2012070104-56","doi-asserted-by":"publisher","DOI":"10.1002\/med.2610080405"},{"key":"ijcce.2012070104-57","author":"G.Prota","year":"1992","journal-title":"Melanins and melanogenesis"},{"key":"ijcce.2012070104-58","doi-asserted-by":"publisher","DOI":"10.1002\/dta.187"},{"key":"ijcce.2012070104-59","doi-asserted-by":"publisher","DOI":"10.1080\/14756360210000010923"},{"key":"ijcce.2012070104-60","author":"D. A.Robb","year":"1981","journal-title":"Recent advances in biochemistry of fruits and vegetables"},{"key":"ijcce.2012070104-61","doi-asserted-by":"publisher","DOI":"10.1021\/ci010127n"},{"key":"ijcce.2012070104-62","doi-asserted-by":"publisher","DOI":"10.1021\/ci700157b"},{"key":"ijcce.2012070104-63","doi-asserted-by":"publisher","DOI":"10.1111\/j.1365-4362.1982.tb00496.x"},{"key":"ijcce.2012070104-64","doi-asserted-by":"publisher","DOI":"10.1016\/j.peptides.2006.11.023"},{"key":"ijcce.2012070104-65","doi-asserted-by":"publisher","DOI":"10.1034\/j.1600-0749.2001.140402.x"},{"key":"ijcce.2012070104-66","doi-asserted-by":"publisher","DOI":"10.1021\/cr950046o"},{"key":"ijcce.2012070104-67","first-page":"1","article-title":"Genetic disorders of pigmentation.","volume":"22","author":"R. A.Spritz","year":"1994","journal-title":"Advances in Human Genetics"},{"key":"ijcce.2012070104-68","year":"2001","journal-title":"STATISTICA: Data analysis software system, version 6.0"},{"key":"ijcce.2012070104-69","doi-asserted-by":"publisher","DOI":"10.1007\/s10529-006-9267-4"},{"key":"ijcce.2012070104-70","doi-asserted-by":"crossref","first-page":"1924","DOI":"10.1002\/jcc.20664","article-title":"Software news and update a new computer program for QSAR-Analysis: ARTE-QSAR.","volume":"28","author":"S.van Damme","year":"2007","journal-title":"Journal of Computational Chemistry"},{"key":"ijcce.2012070104-71","first-page":"265","article-title":"Discriminant analysis for activity prediction","author":"H.van de Waterbeemd","year":"1995","journal-title":"Chemometric methods in molecular design"},{"key":"ijcce.2012070104-72","doi-asserted-by":"crossref","DOI":"10.1002\/9783527615452","article-title":"Method and principles in medicinal chemistry","author":"H.van de Waterbeemd","year":"1995","journal-title":"Chemometric methods in molecular design"},{"key":"ijcce.2012070104-73","doi-asserted-by":"publisher","DOI":"10.1002\/qsar.200390024"},{"key":"ijcce.2012070104-74","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2005.11.048"},{"key":"ijcce.2012070104-75","doi-asserted-by":"publisher","DOI":"10.1016\/S1478-5382(03)02346-1"},{"key":"ijcce.2012070104-76","doi-asserted-by":"publisher","DOI":"10.1002\/9783527615452.ch5"},{"key":"ijcce.2012070104-77","doi-asserted-by":"publisher","DOI":"10.3390\/70800566"}],"container-title":["International Journal of Chemoinformatics and Chemical Engineering"],"original-title":[],"language":"ng","link":[{"URL":"https:\/\/www.igi-global.com\/viewtitle.aspx?TitleId=68020","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2022,6,1]],"date-time":"2022-06-01T16:35:47Z","timestamp":1654101347000},"score":1,"resource":{"primary":{"URL":"https:\/\/services.igi-global.com\/resolvedoi\/resolve.aspx?doi=10.4018\/ijcce.2012070104"}},"subtitle":["A Powerful Tool for Speed up the Discovery of Leads"],"short-title":[],"issued":{"date-parts":[[2012,7,1]]},"references-count":78,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2012,7]]}},"URL":"https:\/\/doi.org\/10.4018\/ijcce.2012070104","relation":{},"ISSN":["2155-4110","2155-4129"],"issn-type":[{"value":"2155-4110","type":"print"},{"value":"2155-4129","type":"electronic"}],"subject":[],"published":{"date-parts":[[2012,7,1]]}}}