{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,31]],"date-time":"2025-12-31T11:51:26Z","timestamp":1767181886069},"reference-count":59,"publisher":"American Chemical Society (ACS)","issue":"11","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2013,11,25]]},"DOI":"10.1021\/ci400369z","type":"journal-article","created":{"date-parts":[[2013,10,12]],"date-time":"2013-10-12T15:06:26Z","timestamp":1381590386000},"page":"3021-3030","source":"Crossref","is-referenced-by-count":31,"title":["Visually Interpretable Models of Kinase Selectivity Related Features Derived from Field-Based Proteochemometrics"],"prefix":"10.1021","volume":"53","author":[{"given":"Vigneshwari","family":"Subramanian","sequence":"first","affiliation":[{"name":"Computer-Aided\rDrug Design, Orion Pharma, Orionintie 1, FIN-02101 Espoo, Finland"},{"name":"Centre\rfor Drug Research, Faculty of Pharmacy, University of Helsinki, FIN-00014 Helsinki, Finland"},{"name":"Division\rof Pharmaceutical Chemistry, Faculty of Pharmacy, University of Helsinki, FIN-00014 Helsinki, Finland"}]},{"given":"Peteris","family":"Prusis","sequence":"additional","affiliation":[{"name":"Computer-Aided\rDrug Design, Orion Pharma, Orionintie 1, FIN-02101 Espoo, Finland"}]},{"given":"Lars-Olof","family":"Pietil\u00e4","sequence":"additional","affiliation":[{"name":"Computer-Aided\rDrug Design, Orion Pharma, Orionintie 1, FIN-02101 Espoo, Finland"}]},{"given":"Henri","family":"Xhaard","sequence":"additional","affiliation":[{"name":"Centre\rfor Drug Research, Faculty of Pharmacy, University of Helsinki, FIN-00014 Helsinki, Finland"}]},{"given":"Gerd","family":"Wohlfahrt","sequence":"additional","affiliation":[{"name":"Computer-Aided\rDrug Design, Orion Pharma, Orionintie 1, FIN-02101 Espoo, Finland"}]}],"member":"316","published-online":{"date-parts":[[2013,10,25]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"993","DOI":"10.1038\/nrd1600","volume":"3","author":"Melnikova I.","year":"2004","journal-title":"Nat. Rev. Drug Discovery"},{"key":"ref2\/cit2","unstructured":"Blue Ridge Institute for Medical Research.http:\/\/www.brimr.org\/PKI\/PKIs.htm(accessed Sept 20, 2013) ."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"1053","DOI":"10.1517\/17460441.2012.724056","volume":"7","author":"Bamborough P.","year":"2012","journal-title":"Expert Opin. Drug Discovery"},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"1443","DOI":"10.2174\/1389450110607011443","volume":"7","author":"Scapin G.","year":"2006","journal-title":"Curr. Drug Targets"},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"1413","DOI":"10.1021\/jm901132v","volume":"53","author":"Morphy R.","year":"2010","journal-title":"J. Med. Chem."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"289","DOI":"10.1002\/3527603948.ch10","volume-title":"In Chemogenomics in Drug Discovery: A Medicinal Chemistry Perspective","author":"Wikberg J. E. S.","year":"2004"},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"16","DOI":"10.1039\/C0MD00165A","volume":"2","author":"Van Westen G. J. P.","year":"2011","journal-title":"Med. Chem. Commun."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"350","DOI":"10.1016\/S0167-4838(00)00249-1","volume":"1544","author":"Prusis P.","year":"2001","journal-title":"Biochim. Biophys. Acta"},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"1465","DOI":"10.1124\/mol.61.6.1465","volume":"61","author":"Lapinsh M.","year":"2002","journal-title":"Mol. Pharmacol."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"9369","DOI":"10.1016\/j.bmc.2008.08.081","volume":"16","author":"Prusis P.","year":"2008","journal-title":"Bioorg. Med. Chem."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"181","DOI":"10.1186\/1471-2105-9-181","volume":"9","author":"Lapins M.","year":"2008","journal-title":"BMC Bioinf."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"568","DOI":"10.1002\/prot.21163","volume":"65","author":"Str\u00f6mbergsson H.","year":"2006","journal-title":"Proteins"},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"301","DOI":"10.1093\/protein\/gzm022","volume":"20","author":"Mandrika I.","year":"2007","journal-title":"Protein Eng., Des. Sel."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"1840","DOI":"10.1021\/ci8000953","volume":"48","author":"Kontijevskis A.","year":"2008","journal-title":"J. Chem. Inf. Model."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"236","DOI":"10.1016\/j.ejmech.2009.09.049","volume":"45","author":"Dimitrov I.","year":"2010","journal-title":"Eur. J. Med. Chem."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"2066","DOI":"10.1093\/bioinformatics\/btq324","volume":"26","author":"Dimitrov I.","year":"2010","journal-title":"Bioinformatics"},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"1257","DOI":"10.1124\/mol.112.084152","volume":"83","author":"De Bruyn T.","year":"2013","journal-title":"Mol. Pharmacol."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"339","DOI":"10.1186\/1471-2105-11-339","volume":"11","author":"Lapins M.","year":"2010","journal-title":"BMC Bioinf."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"1179","DOI":"10.1021\/ci1000532","volume":"50","author":"Fernandez M.","year":"2010","journal-title":"J. Chem. Inf. Model."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"1593","DOI":"10.1021\/ci200166t","volume":"51","author":"Meslamani J.","year":"2011","journal-title":"J. Chem. Inf. Model."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"328","DOI":"10.1016\/j.jmgm.2005.09.013","volume":"24","author":"Hoppe C.","year":"2006","journal-title":"J. Mol. Graphics Modell."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"2366","DOI":"10.1021\/jm011002c","volume":"45","author":"Naumann T.","year":"2002","journal-title":"J. Med. Chem."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"884","DOI":"10.1002\/bip.21273","volume":"91","author":"Wohlfahrt G.","year":"2009","journal-title":"Biopolymers"},{"key":"ref24\/cit24","unstructured":"WaterMap, version 1.4;Schr\u00f6dinger, LLC:New York, 2012."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"618","DOI":"10.1002\/cmdc.200900501","volume":"5","author":"Robinson D. D.","year":"2010","journal-title":"ChemMedChem"},{"key":"ref26\/cit26a","unstructured":"Epik, version 2.2;Schr\u00f6dinger, LLC:New York, 2011."},{"key":"ref26\/cit26b","unstructured":"Impact, version 5.7;Schr\u00f6dinger, LLC:New York, 2011."},{"key":"ref26\/cit26c","unstructured":"Prime, version 3.0;Schr\u00f6dinger, LLC:New York, 2011."},{"key":"ref27\/cit27","series-title":"Studies in Classification, Data Analysis, and Knowledge Organization","doi-asserted-by":"crossref","first-page":"319","DOI":"10.1007\/978-3-540-78246-9_38","volume-title":"Data Analysis, Machine Learning and Applications","author":"Berthold M. R.","year":"2008"},{"key":"ref28\/cit28","unstructured":"Molecular Operating Environment (MOE), version 2011.10;Chemical Computing Group Inc.:Montreal, QC, 2011."},{"key":"ref29\/cit29","unstructured":"Maestro, version 9.2;Schr\u00f6dinger, LLC:New York, 2011."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"W32","DOI":"10.1093\/nar\/gkl305","volume":"34","author":"Li Z. R.","year":"2006","journal-title":"Nucleic Acids Res."},{"key":"ref31\/cit31","unstructured":"LigPrep, version 2.5;Schr\u00f6dinger, LLC:New York, 2012."},{"key":"ref32\/cit32","unstructured":"ConfGen, version 2.3;Schr\u00f6dinger, LLC:New York, 2012."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"534","DOI":"10.1021\/ci100015j","volume":"50","author":"Watts K. S.","year":"2010","journal-title":"J. Chem. Inf. Model."},{"key":"ref34\/cit34","unstructured":"Canvas, version 1.5;Schr\u00f6dinger, LLC:New York, 2012."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"771","DOI":"10.1021\/ci100062n","volume":"50","author":"Sastry M.","year":"2010","journal-title":"J. Chem. Inf. Model."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"1337","DOI":"10.1021\/ci800038f","volume":"48","author":"Hong H.","year":"2008","journal-title":"J. Chem. Inf. Model."},{"key":"ref37\/cit37","unstructured":"The Open Babel Package, version 2.3.0.http:\/\/OpenBabel.org(accessed Sept 10, 2011) ."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1186\/1758-2946-3-33","volume":"3","author":"O\u2019Boyle N. M.","year":"2011","journal-title":"J. Cheminform."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1016\/S0166-1280(99)00360-7","volume":"503","author":"Cruciani G.","year":"2000","journal-title":"J. Mol. Struct.: THEOCHEM"},{"key":"ref40\/cit40","unstructured":"SIMCA-P, version 12;Umetrics AB:Ume\u00e5, Sweden, 2011."},{"key":"ref41\/cit41","unstructured":"DeLano, W. L.The PyMOL Molecular Graphics System, version 0.90;DeLano Scientific LLC:San Carlos, CA, 2003."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"1046","DOI":"10.1038\/nbt.1990","volume":"29","author":"Davis M. I.","year":"2011","journal-title":"Nat. Biotechnol."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"94","DOI":"10.1186\/1471-2105-12-94","volume":"12","author":"Uitdehaag J. C. M.","year":"2011","journal-title":"BMC Bioinf."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"127","DOI":"10.1038\/nbt1358","volume":"26","author":"Karaman M. W.","year":"2008","journal-title":"Nat. Biotechnol."},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"200","DOI":"10.1038\/nchembio.530","volume":"7","author":"Metz J. T.","year":"2011","journal-title":"Nat. Chem. Biol."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"37","DOI":"10.1016\/0169-7439(87)80084-9","volume":"2","author":"Wold S.","year":"1987","journal-title":"Chemom. Intell. Lab. Syst."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"345","DOI":"10.1002\/1521-3838(200010)19:4<345::AID-QSAR345>3.0.CO;2-Q","volume":"19","author":"Eriksson L.","year":"2000","journal-title":"Quant. Struct.-Act. Relat."},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/0003-2670(86)80028-9","volume":"185","author":"Geladi P.","year":"1986","journal-title":"Anal. Chim. Acta"},{"key":"ref49\/cit49","first-page":"381","volume-title":"Quantitative Structure\u2013Activity Relationships in Environmental Sciences","author":"Eriksson L.","year":"1997","edition":"7"},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"4289","DOI":"10.1093\/bioinformatics\/bti703","volume":"21","author":"Lapinsh M.","year":"2005","journal-title":"Bioinformatics"},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"1066","DOI":"10.1021\/jm00280a017","volume":"15","author":"Topliss J. G.","year":"1972","journal-title":"J. Med. Chem."},{"key":"ref52\/cit52","volume-title":"Introduction to multi- and megavariate data analysis using projection methods (PCA & PLS)","author":"Eriksson L.","year":"1999"},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"329","DOI":"10.1038\/nbt1068","volume":"23","author":"Fabian M. A.","year":"2005","journal-title":"Nat. Biotechnol."},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"6819","DOI":"10.1021\/jm060727j","volume":"49","author":"Das J.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"2681","DOI":"10.1021\/jm901443h","volume":"53","author":"Zuccotto F.","year":"2010","journal-title":"J. Med. Chem."},{"key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"413","DOI":"10.1016\/j.jmb.2010.05.020","volume":"400","author":"Chrencik J. E.","year":"2010","journal-title":"J. Mol. Biol."},{"key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"154","DOI":"10.1016\/j.ejphar.2007.12.024","volume":"582","author":"Kudlacz E.","year":"2008","journal-title":"Eur. J. Pharmacol."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci400369z","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,22]],"date-time":"2023-04-22T11:59:50Z","timestamp":1682164790000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci400369z"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2013,10,25]]},"references-count":59,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2013,11,25]]}},"alternative-id":["10.1021\/ci400369z"],"URL":"https:\/\/doi.org\/10.1021\/ci400369z","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2013,10,25]]}}}