{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,23]],"date-time":"2025-10-23T16:40:17Z","timestamp":1761237617450,"version":"3.37.0"},"reference-count":52,"publisher":"American Chemical Society (ACS)","issue":"4","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2009,4,27]]},"DOI":"10.1021\/ci800414v","type":"journal-article","created":{"date-parts":[[2009,3,18]],"date-time":"2009-03-18T10:24:07Z","timestamp":1237371847000},"page":"900-912","source":"Crossref","is-referenced-by-count":12,"title":["Charting the Chemical Space of Target Sites: Insights into the Binding Modes of Amine and Amidine Groups"],"prefix":"10.1021","volume":"49","author":[{"given":"Antonio","family":"Macchiarulo","sequence":"first","affiliation":[{"name":"Dipartimento di Chimica e Tecnologia del Farmaco, Universit\u00e0 di Perugia, via del Liceo 1, 06127 Perugia, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Roberto","family":"Nuti","sequence":"additional","affiliation":[{"name":"Dipartimento di Chimica e Tecnologia del Farmaco, Universit\u00e0 di Perugia, via del Liceo 1, 06127 Perugia, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Gokcen","family":"Eren","sequence":"additional","affiliation":[{"name":"Dipartimento di Chimica e Tecnologia del Farmaco, Universit\u00e0 di Perugia, via del Liceo 1, 06127 Perugia, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Roberto","family":"Pellicciari","sequence":"additional","affiliation":[{"name":"Dipartimento di Chimica e Tecnologia del Farmaco, Universit\u00e0 di Perugia, via del Liceo 1, 06127 Perugia, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2009,3,18]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"451","DOI":"10.1038\/nrd1384","volume":"3","author":"Booth B.","year":"2004","journal-title":"Nat. Rev. Drug Discovery"},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"151","DOI":"10.1016\/S0167-6296(02)00126-1","volume":"22","author":"DiMasi J. A.","year":"2003","journal-title":"J. Health Econ."},{"key":"ref3\/cit3","first-page":"281","volume":"10","author":"Ertl P.","year":"2007","journal-title":"Curr. Opin. Drug Discovery Devel."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"728","DOI":"10.1016\/j.jmgm.2007.04.010","volume":"26","author":"Macchiarulo A.","year":"2007","journal-title":"J. Mol. Graphics Modell."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"849","DOI":"10.1021\/jm00145a002","volume":"28","author":"Goodford P. J.","year":"1985","journal-title":"J. Med. Chem."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"175","DOI":"10.1006\/jmbi.1996.0311","volume":"259","author":"Laskowski R. A.","year":"1996","journal-title":"J. Mol. Biol."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"418","DOI":"10.1038\/363418a0","volume":"363","author":"von Itzstein M.","year":"1993","journal-title":"Nature"},{"key":"ref8\/cit8","first-page":"2438","volume":"5","author":"Laskowski R. A.","year":"1996","journal-title":"Protein Sci."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"4294","DOI":"10.1093\/nar\/29.21.4294","volume":"29","author":"Nobeli I.","year":"2001","journal-title":"Nucleic Acids Res."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"614","DOI":"10.1016\/j.jmb.2005.05.067","volume":"351","author":"Laskowski R. A.","year":"2005","journal-title":"J. Mol. Biol."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"479","DOI":"10.1002\/prot.20769","volume":"62","author":"Glaser F.","year":"2006","journal-title":"Proteins"},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"1140","DOI":"10.1016\/j.jmb.2007.03.055","volume":"369","author":"Torrance J. W.","year":"2007","journal-title":"J. Mol. Biol."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"283","DOI":"10.1016\/j.jmb.2007.01.086","volume":"368","author":"Kahraman A.","year":"2007","journal-title":"J. Mol. Biol."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"e104\u2212109","DOI":"10.1093\/bioinformatics\/btl292","volume":"23","author":"Najmanovich R. J.","year":"2007","journal-title":"Bioinformatics"},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"836","DOI":"10.1016\/j.jmb.2006.09.041","volume":"364","author":"Bashton M.","year":"2006","journal-title":"J. Mol. Biol."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"37","DOI":"10.1016\/S0031-6997(25)07005-X","volume":"14","author":"Fastier F. N.","year":"1962","journal-title":"Pharmacol. Rev."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"830","DOI":"10.1021\/jm00242a014","volume":"18","author":"Durant G. J.","year":"1975","journal-title":"J. Med. Chem."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"913","DOI":"10.1021\/jm00140a001","volume":"24","author":"Ganellin R.","year":"1981","journal-title":"J. Med. Chem."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"380","DOI":"10.1021\/jm00369a025","volume":"27","author":"Donetti A.","year":"1984","journal-title":"J. Med. Chem."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"2108","DOI":"10.1021\/jm00170a010","volume":"33","author":"Cereda E.","year":"1990","journal-title":"J. Med. Chem."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"874","DOI":"10.1002\/cmdc.200700036","volume":"2","author":"Azzaoui K.","year":"2007","journal-title":"ChemMedChem"},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"504","DOI":"10.1107\/S0108768108019149","volume":"64","author":"Fabian L.","year":"2008","journal-title":"Acta Crystallogr., Sect. B: Struct. Sci."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"1068","DOI":"10.1107\/S0108768195004800","volume":"51","author":"Allen F. H.","year":"1995","journal-title":"Acta Crystallogr., Sect. B: Struct. Sci."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"5761","DOI":"10.1021\/ja00356a010","volume":"105","author":"Taylor R.","year":"1983","journal-title":"J. Am. Chem. Soc."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"244","DOI":"10.1021\/ja00313a047","volume":"106","author":"Taylor R.","year":"1984","journal-title":"J. Am. Chem. Soc."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"280","DOI":"10.1107\/S010876818400210X","volume":"40","author":"Taylor R.","year":"1984","journal-title":"Acta Crystallogr., Sect. B: Struct. Sci."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"W375\u2212383","DOI":"10.1093\/nar\/gkm216","volume":"35","author":"Davis I. W.","year":"2007","journal-title":"Nucleic Acids Res."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"433","DOI":"10.1002\/(SICI)1097-0134(199604)24:4<433::AID-PROT3>3.0.CO;2-F","volume":"24","author":"Zhang L.","year":"1996","journal-title":"Proteins"},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"571","DOI":"10.1385\/1-59259-890-0:571","volume-title":"The proteomics protocols handbook","author":"Gasteiger E.","year":"2005"},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"105","DOI":"10.1016\/0022-2836(82)90515-0","volume":"157","author":"Kyte J.","year":"1982","journal-title":"J. Mol. Biol."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"242","DOI":"10.1111\/j.1399-3011.1988.tb01258.x","volume":"32","author":"Bhaskaran R.","year":"1988","journal-title":"Int. J. Pept. Protein Res"},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"170","DOI":"10.1016\/0022-5193(68)90069-6","volume":"21","author":"Zimmerman J. M.","year":"1968","journal-title":"J. Theor. Biol."},{"key":"ref33\/cit33","unstructured":"Sokal, R. F.; Rohlf, F. J.InBiometry, 2nd ed.Friedman, H. W., Ed.New York, 1981; pp43\u221246."},{"issue":"33","key":"ref34\/cit34","first-page":"27","volume":"14","author":"Humphrey W.","year":"1996","journal-title":"J. Mol. Graph"},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"71","DOI":"10.1038\/nbt1273","volume":"25","author":"Cheng A. C.","year":"2007","journal-title":"Nat. Biotechnol."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"441","DOI":"10.1016\/S0092-8674(00)80938-1","volume":"92","author":"Hof P.","year":"1998","journal-title":"Cell"},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"315","DOI":"10.1016\/j.bbrc.2006.03.098","volume":"344","author":"Kohno T.","year":"2006","journal-title":"Biochem. Biophys. Res. Commun."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"1289","DOI":"10.2174\/1568026043387935","volume":"4","author":"Levin J. I.","year":"2004","journal-title":"Curr. Top. Med. Chem"},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"5822","DOI":"10.1016\/j.bmcl.2006.08.066","volume":"16","author":"Reiter L. A.","year":"2006","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"6529","DOI":"10.1016\/j.bmcl.2007.09.085","volume":"17","author":"Freeman-Cook K. D.","year":"2007","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"6629","DOI":"10.1016\/j.bmc.2005.07.076","volume":"13","author":"Hu Y.","year":"2005","journal-title":"Bioorg. Med. Chem."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"4105","DOI":"10.1016\/j.bmcl.2005.06.019","volume":"15","author":"Wu J.","year":"2005","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"3385","DOI":"10.1016\/j.bmcl.2005.05.037","volume":"15","author":"Noe M. C.","year":"2005","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"1807","DOI":"10.1016\/j.bmcl.2005.02.038","volume":"15","author":"Blagg J. A.","year":"2005","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"1101","DOI":"10.1016\/j.bmcl.2004.12.016","volume":"15","author":"Kim S. H.","year":"2005","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"977","DOI":"10.1016\/S0969-2126(01)00662-1","volume":"9","author":"Martin J. L.","year":"2001","journal-title":"Structure"},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"2831","DOI":"10.1021\/bi6023447","volume":"46","author":"Shah R.","year":"2007","journal-title":"Biochemistry"},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"2933","DOI":"10.1021\/bi026795z","volume":"42","author":"Jackson L. K.","year":"2003","journal-title":"Biochemistry"},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"7100","DOI":"10.1021\/bi034182w","volume":"42","author":"Perez-Miller S. J.","year":"2003","journal-title":"Biochemistry"},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"9398","DOI":"10.1021\/bi025674w","volume":"41","author":"Thompson J. R.","year":"2002","journal-title":"Biochemistry"},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"1009","DOI":"10.1016\/S0022-2836(02)00211-5","volume":"318","author":"Abad M. C.","year":"2002","journal-title":"J. Mol. Biol."},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"4559","DOI":"10.1021\/jm049904b","volume":"47","author":"Pellicciari R.","year":"2004","journal-title":"J. Med. Chem."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci800414v","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,2,8]],"date-time":"2025-02-08T14:01:07Z","timestamp":1739023267000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci800414v"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2009,3,18]]},"references-count":52,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2009,4,27]]}},"alternative-id":["10.1021\/ci800414v"],"URL":"https:\/\/doi.org\/10.1021\/ci800414v","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"type":"print","value":"1549-9596"},{"type":"electronic","value":"1549-960X"}],"subject":[],"published":{"date-parts":[[2009,3,18]]}}}