{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,24]],"date-time":"2025-10-24T07:54:14Z","timestamp":1761292454764,"version":"3.33.0"},"reference-count":109,"publisher":"Springer Science and Business Media LLC","issue":"7","license":[{"start":{"date-parts":[[2007,7,27]],"date-time":"2007-07-27T00:00:00Z","timestamp":1185494400000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Aided Mol Des"],"published-print":{"date-parts":[[2007,7,30]]},"DOI":"10.1007\/s10822-007-9119-x","type":"journal-article","created":{"date-parts":[[2007,7,26]],"date-time":"2007-07-26T08:57:45Z","timestamp":1185440265000},"page":"395-418","source":"Crossref","is-referenced-by-count":19,"title":["Ligand design by a combinatorial approach based on modeling and experiment: application to HLA-DR4"],"prefix":"10.1007","volume":"21","author":[{"given":"Erik","family":"Evensen","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Diane","family":"Joseph-McCarthy","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Gregory A.","family":"Weiss","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Stuart L.","family":"Schreiber","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Martin","family":"Karplus","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2007,7,27]]},"reference":[{"issue":"9","key":"9119_CR1","doi-asserted-by":"crossref","first-page":"1233","DOI":"10.1021\/jm00035a001","volume":"37","author":"MA Gallop","year":"1994","unstructured":"Gallop MA, Barrett RW, Dower WJ, Fodor SPA, Gordon EM (1994) J Med Chem 37(9):1233\u20131251","journal-title":"J Med Chem"},{"issue":"10","key":"9119_CR2","doi-asserted-by":"crossref","first-page":"1385","DOI":"10.1021\/jm00036a001","volume":"37","author":"EM Gordon","year":"1994","unstructured":"Gordon EM, Barrett RW, Dower WJ, Fodor SPA, Gallop MA (1994) J Med Chem 37(10):1385\u20131401","journal-title":"J Med Chem"},{"issue":"3","key":"9119_CR3","doi-asserted-by":"crossref","first-page":"112","DOI":"10.1021\/ar950256n","volume":"29","author":"AW Czarnick","year":"1996","unstructured":"Czarnick AW (1996) Acc Chem Res 29(3):112\u2013113","journal-title":"Acc Chem Res"},{"key":"9119_CR4","unstructured":"Beroza PP, Feinstein R, Greene J, Goldman B, Mount J, Smellie A (1999) The design of maximum information libraries as a highly efficient tool for lead generation. Theory and methods. presentation at acs national meeting, anaheim, ca., CombiChem, Inc., Palo Alto, CA"},{"key":"9119_CR5","unstructured":"Bradley EK, Beroza P, Eksterowicz J, Genin H, Grootenhuis P, Miller D, Miller J, Penzotti J, Shirley W, Spellmeyer D, Srinivasan J, Stanton R (1999) The design of maximum information libraries as a highly efficient tool for lead generation. Application of the method. presentation at acs national meeting, anaheim, ca., CombiChem, Inc., Palo Alto, CA"},{"key":"9119_CR6","doi-asserted-by":"crossref","first-page":"297","DOI":"10.1016\/S1074-5521(97)90073-9","volume":"4","author":"EK Kick","year":"1997","unstructured":"Kick EK, Roe DC, Skillman AG, Liu G, Ewing TJA, Sun Y, Kuntz ID, Ellman JA (1997) Chem Biol 4:297\u2013307","journal-title":"Chem Biol"},{"issue":"1","key":"9119_CR7","first-page":"16","volume":"1","author":"H Kubinyi","year":"1998","unstructured":"Kubinyi H (1998) Curr Op Drug Disco Devl 1(1):16\u201327","journal-title":"Curr Op Drug Disco Devl"},{"issue":"1","key":"9119_CR8","doi-asserted-by":"crossref","first-page":"46","DOI":"10.1021\/ci980104h","volume":"39","author":"CM Murray","year":"1999","unstructured":"Murray CM, Cato SJ (1999) J Chem Inf Comput Sci 39(1):46\u201350","journal-title":"J Chem Inf Comput Sci"},{"issue":"5","key":"9119_CR9","doi-asserted-by":"crossref","first-page":"319","DOI":"10.1016\/S1074-5521(99)80077-5","volume":"6","author":"D Tondi","year":"1999","unstructured":"Tondi D, Slomczynska U, Costi MP, Watterson DM, Ghelli S, Shoichet BK (1999) Chem Biol 6(5):319\u2013331","journal-title":"Chem Biol"},{"issue":"1","key":"9119_CR10","doi-asserted-by":"crossref","first-page":"32","DOI":"10.1021\/cc9800024","volume":"1","author":"EJ Martin","year":"1999","unstructured":"Martin EJ, Critchlow RE (1999) J Comb Chem 1(1):32\u201345","journal-title":"J Comb Chem"},{"issue":"22","key":"9119_CR11","doi-asserted-by":"crossref","first-page":"4695","DOI":"10.1021\/jm990312g","volume":"42","author":"RT Koehler","year":"1999","unstructured":"Koehler RT, Dixon SL, Villar HO (1999) J Med Chem 42(22):4695\u20134704","journal-title":"J Med Chem"},{"issue":"18","key":"9119_CR12","first-page":"3557","volume":"42","author":"JS Mason","year":"1999","unstructured":"Mason JS, Morize I, Menard PR, Cheney DL, Hulme C, Labaudiniere RF (1999) JMC 42(18):3557\u20133571","journal-title":"JMC"},{"issue":"1","key":"9119_CR13","doi-asserted-by":"crossref","first-page":"29","DOI":"10.1002\/prot.340110104","volume":"11","author":"A Miranker","year":"1991","unstructured":"Miranker A, Karplus M (1991) Proteins 11(1):29\u201334","journal-title":"Proteins"},{"key":"9119_CR14","volume-title":"MCSS version 2.1.","author":"E Evensen","year":"1997","unstructured":"Evensen E, Joseph-McCarthy D, Karplus M (1997) MCSS version 2.1. Harvard University, Cambridge, MA, USA"},{"issue":"15","key":"9119_CR15","doi-asserted-by":"crossref","first-page":"2142","DOI":"10.1021\/jm00067a013","volume":"36","author":"A Caflisch","year":"1993","unstructured":"Caflisch A, Miranker A, Karplus M (1993) J Med Chem 36(15):2142\u20132167","journal-title":"J Med Chem"},{"issue":"5","key":"9119_CR16","doi-asserted-by":"crossref","first-page":"372","DOI":"10.1007\/BF00124471","volume":"10","author":"A Caflisch","year":"1996","unstructured":"Caflisch A (1996) J Comput-Aided Mol Des 10(5):372\u2013396","journal-title":"J Comput-Aided Mol Des"},{"key":"9119_CR17","doi-asserted-by":"crossref","first-page":"199","DOI":"10.1002\/prot.340190305","volume":"19","author":"MB Eisen","year":"1994","unstructured":"Eisen MB, Wiley DC, Karplus M, Hubbard RE (1994) Proteins 19:199\u2013221","journal-title":"Proteins"},{"key":"9119_CR18","doi-asserted-by":"crossref","first-page":"472","DOI":"10.1002\/prot.340230403","volume":"23","author":"A Miranker","year":"1995","unstructured":"Miranker A, Karplus M (1995) Proteins: Structure, Function, and Genetics 23:472\u2013490","journal-title":"Proteins: Structure, Function, and Genetics"},{"key":"9119_CR19","doi-asserted-by":"crossref","first-page":"5560","DOI":"10.1021\/ja00092a006","volume":"116","author":"RS Bohacek","year":"1994","unstructured":"Bohacek RS, McMartin C (1994) J Am Chem Soc 116:5560\u20135571","journal-title":"J Am Chem Soc"},{"key":"9119_CR20","doi-asserted-by":"crossref","first-page":"2309","DOI":"10.1021\/ol016090+","volume":"3","author":"AS Ripka","year":"2001","unstructured":"Ripka AS, Satyshur KA, Bohacek RS, Rich DH (2001) Org Lett 3:2309\u20132313","journal-title":"Org Lett"},{"key":"9119_CR21","doi-asserted-by":"crossref","first-page":"1270","DOI":"10.1073\/pnas.032673399","volume":"99","author":"BA Grzybowski","year":"2002","unstructured":"Grzybowski BA, Ishchenko AV, Kim C-Y, Topalov G, Chapman R, Christianson DW, Whitesides GM, Shakhnovich EI (2002) Proc Nat Acad Sci 99:1270\u20131273","journal-title":"Proc Nat Acad Sci"},{"key":"9119_CR22","doi-asserted-by":"crossref","first-page":"642","DOI":"10.1021\/ci0502956","volume":"46","author":"S Firth-Clark","year":"2006","unstructured":"Firth-Clark S, Willems HMG, Williams A, Harris W (2006) J Chem Inf Model 46:642\u2013647","journal-title":"J Chem Inf Model"},{"key":"9119_CR23","doi-asserted-by":"crossref","first-page":"12758","DOI":"10.1021\/ja003972f","volume":"123","author":"D Joseph-McCarthy","year":"2001","unstructured":"Joseph-McCarthy D, Tsang SK, Filman DJ, Hogle JM, Karplus M (2001) J Am Chem Soc 123:12758\u201312769","journal-title":"J Am Chem Soc"},{"key":"9119_CR24","doi-asserted-by":"crossref","first-page":"3251","DOI":"10.1021\/jm9806998","volume":"42","author":"JS Mason","year":"1999","unstructured":"Mason JS, Morize I, Menard PR, Cheney DL, Hulme C, Labaudiniere RF (1999) J Med Chem 42:3251\u20133264","journal-title":"J Med Chem"},{"key":"9119_CR25","first-page":"573","volume":"5","author":"JS Mason","year":"2000","unstructured":"Mason JS, Cheney DL (2000) Pac Symp Biocomput 5:573\u2013584","journal-title":"Pac Symp Biocomput"},{"key":"9119_CR26","doi-asserted-by":"crossref","first-page":"469","DOI":"10.1016\/S1093-3263(01)00148-6","volume":"20","author":"JE Eksterowicz","year":"2002","unstructured":"Eksterowicz JE, Evensen E, Lemmen C, Brady GP, Lanctot JK, Bradley EK, Saiah E, Robinson LA, Grootenhuis PDJ, Blaney JM (2002) J Mol Graph Model 20:469\u2013477","journal-title":"J Mol Graph Model"},{"key":"9119_CR27","doi-asserted-by":"crossref","first-page":"5125","DOI":"10.1021\/jm025618t","volume":"46","author":"E Evensen","year":"2003","unstructured":"Evensen E, Eksterowicz JE, Stanton RV, Oshiro C, Grootenhuis PDJ, Bradley EK (2003) J Med Chem 46:5125\u20135128","journal-title":"J Med Chem"},{"key":"9119_CR28","doi-asserted-by":"crossref","first-page":"490","DOI":"10.1021\/jm050381x","volume":"49","author":"Z Deng","year":"2006","unstructured":"Deng Z, Chuaqui C, Singh J (2006) J Med Chem 49:490\u2013500","journal-title":"J Med Chem"},{"key":"9119_CR29","doi-asserted-by":"crossref","first-page":"189","DOI":"10.1002\/prot.10296","volume":"51","author":"D Joseph-McCarthy","year":"2003","unstructured":"Joseph-McCarthy D, Alvarez JC (2003) Proteins 51:189\u2013202","journal-title":"Proteins"},{"key":"9119_CR30","doi-asserted-by":"crossref","first-page":"211","DOI":"10.1017\/S0033583500003528","volume":"32","author":"PJ Hajduk","year":"1999","unstructured":"Hajduk PJ, Meadows RP, Fesik SW (1999) Q Rev Biophys 32:211\u2013240","journal-title":"Q Rev Biophys"},{"key":"9119_CR31","doi-asserted-by":"crossref","first-page":"656","DOI":"10.1021\/jm0507532","volume":"49","author":"AM Petros","year":"2006","unstructured":"Petros AM, Dignes J, Augeri DJ, Baumeister SA, Betebenner DA, Bures MG, Elmore SW, Hajduk PJ, Joseph MK, Landis SK, Nettesheim DG, Rosenberg SH, Shen W, Thomas S, Wang X, Zanze I, Zhang H, Fesik SW (2006) J Med Chem 49:656\u2013663","journal-title":"J Med Chem"},{"key":"9119_CR32","doi-asserted-by":"crossref","first-page":"201","DOI":"10.1038\/nbt1059","volume":"23","author":"GL Card","year":"2005","unstructured":"Card GL, Blasdel L, England BP, Zhang C, Suzuki Y, Gillette S, Fong D, Ibrahim PN, Artis DR, Bollag G, Milburn MV, Kim SH, Schlessinger J, Zhang KY (2005) Nat Biotechnol 23:201\u2013207","journal-title":"Nat Biotechnol"},{"key":"9119_CR33","doi-asserted-by":"crossref","first-page":"506","DOI":"10.1002\/cbic.200400188","volume":"6","author":"A Gill","year":"2005","unstructured":"Gill A, Cleasby A, Jhoti H (2005) Chembiochem 6:506\u2013512","journal-title":"Chembiochem"},{"key":"9119_CR34","doi-asserted-by":"crossref","first-page":"403","DOI":"10.1021\/jm0495778","volume":"48","author":"MJ Hartshorn","year":"2005","unstructured":"Hartshorn MJ, Murray CW, Cleasby A, Frederickson M, Tickle IJ, Jhoti H (2005) J Med Chem 48:403\u2013413","journal-title":"J Med Chem"},{"key":"9119_CR35","doi-asserted-by":"crossref","first-page":"3463","DOI":"10.1021\/jm040031v","volume":"47","author":"DA Erlanson","year":"2004","unstructured":"Erlanson DA, McDowell RS, O\u2019Brien T (2004) J Med Chem 47:3463\u20133482","journal-title":"J Med Chem"},{"key":"9119_CR36","doi-asserted-by":"crossref","first-page":"643","DOI":"10.1016\/j.copbio.2006.10.007","volume":"17","author":"DA Erlanson","year":"2006","unstructured":"Erlanson DA (2006) Curr Opin Biotechnol 17:643\u2013652","journal-title":"Curr Opin Biotechnol"},{"key":"9119_CR37","doi-asserted-by":"crossref","first-page":"1847","DOI":"10.1084\/jem.181.5.1847","volume":"181","author":"J Hammer","year":"1995","unstructured":"Hammer J, Gallazi F, Bono E, Karr RW, Guenot J, Valasnini P, Nagy ZA, Sinigaglia F (1995) J Exp Med 181:1847\u20131855","journal-title":"J Exp Med"},{"key":"9119_CR38","doi-asserted-by":"crossref","first-page":"1597","DOI":"10.1084\/jem.181.5.1597","volume":"181","author":"KW Wucherpfennig","year":"1995","unstructured":"Wucherpfennig KW, Strominger JL (1995) J Exp Med 181:1597\u20131601","journal-title":"J Exp Med"},{"key":"9119_CR39","doi-asserted-by":"crossref","first-page":"6","DOI":"10.1016\/S1665-2681(19)32081-2","volume":"4","author":"AJ Czaja","year":"2005","unstructured":"Czaja AJ (2005) Ann Hepatol 4:6\u201324","journal-title":"Ann Hepatol"},{"key":"9119_CR40","volume-title":"Immunobiology: the immune system in health and disease","author":"CA Janeway Jr","year":"1996","unstructured":"Janeway CA Jr, Travers P (1996) Immunobiology: The Immune System in Health and Disease. Garland Publishing Inc., New York, NY"},{"key":"9119_CR41","doi-asserted-by":"crossref","first-page":"466","DOI":"10.1016\/0167-5699(95)80028-X","volume":"16","author":"SH Powis","year":"1995","unstructured":"Powis SH, Geraghty DE (1995) Immunol Today 16:466\u2013468","journal-title":"Immunol Today"},{"key":"9119_CR42","doi-asserted-by":"crossref","first-page":"349","DOI":"10.1016\/0167-5699(93)90234-C","volume":"14","author":"RD Campbell","year":"1993","unstructured":"Campbell RD, Trowsdale J (1993) Immunol Today 14:349\u2013352","journal-title":"Immunol Today"},{"key":"9119_CR43","doi-asserted-by":"crossref","first-page":"493","DOI":"10.1146\/annurev.iy.09.040191.002425","volume":"9","author":"GT Nepom","year":"1991","unstructured":"Nepom GT, Erlich H (1991) Annu Rev Immunol 9:493\u2013525","journal-title":"Annu Rev Immunol"},{"key":"9119_CR44","doi-asserted-by":"crossref","first-page":"90","DOI":"10.1016\/0167-5699(95)80095-6","volume":"16","author":"AN Theofilopoulos","year":"1995","unstructured":"Theofilopoulos AN (1995) Immunol Today 16:90\u201398","journal-title":"Immunol Today"},{"key":"9119_CR45","doi-asserted-by":"crossref","first-page":"150","DOI":"10.1016\/0167-5699(95)80133-2","volume":"16","author":"AN Theofilopoulos","year":"1995","unstructured":"Theofilopoulos AN (1995) Immunol Today 16:150\u2013158","journal-title":"Immunol Today"},{"key":"9119_CR46","doi-asserted-by":"crossref","first-page":"R255","DOI":"10.1016\/S0960-9822(06)00115-1","volume":"7","author":"DL Mueller","year":"1997","unstructured":"Mueller DL, Jenkins MK (1997) Curr Biol 7:R255\u2013R257","journal-title":"Curr Biol"},{"key":"9119_CR47","doi-asserted-by":"crossref","first-page":"1","DOI":"10.2174\/1566524033361591","volume":"3","author":"FS Wong","year":"2003","unstructured":"Wong FS, Wen L (2003) Curr Mol Med 3:1\u201315","journal-title":"Curr Mol Med"},{"key":"9119_CR48","doi-asserted-by":"crossref","first-page":"660","DOI":"10.1016\/j.coi.2004.07.014","volume":"16","author":"CE Larsen","year":"2004","unstructured":"Larsen CE, Alper CA (2004) Curr Opin Immunol 16:660\u2013667","journal-title":"Curr Opin Immunol"},{"key":"9119_CR49","doi-asserted-by":"crossref","first-page":"2968","DOI":"10.1038\/sj.emboj.7600771","volume":"24","author":"Y Li","year":"2005","unstructured":"Li Y, Huang Y, Lue J, Quandt JA, Martin R, Mariuzza RA (2005) EMBO J 24:2968\u20132979","journal-title":"EMBO J"},{"key":"9119_CR50","doi-asserted-by":"crossref","first-page":"209","DOI":"10.1016\/0167-5699(95)80158-8","volume":"16","author":"AJT George","year":"1995","unstructured":"George AJT, Ritter MA, Lechler RI (1995) Immunol Today 16:209\u2013211","journal-title":"Immunol Today"},{"key":"9119_CR51","doi-asserted-by":"crossref","first-page":"519","DOI":"10.1016\/S1074-5521(96)90141-6","volume":"3","author":"AJ Wilkinson","year":"1996","unstructured":"Wilkinson AJ (1996) Chem Biol 3:519\u2013524","journal-title":"Chem Biol"},{"key":"9119_CR52","volume-title":"Cellular and Molecular Immunology","author":"AK Abbas","year":"1997","unstructured":"Abbas AK, Lichtman AH, Pober JS (1997) Cellular and Molecular Immunology, 3rd ed. Saunders, Philadelphia, PA, USA","edition":"3"},{"issue":"4","key":"9119_CR53","doi-asserted-by":"crossref","first-page":"245","DOI":"10.1016\/S0969-2126(00)00026-5","volume":"2","author":"LJ Stern","year":"1994","unstructured":"Stern LJ, Wiley DC (1994) Structure 2(4):245\u2013251","journal-title":"Structure"},{"key":"9119_CR54","doi-asserted-by":"crossref","first-page":"321","DOI":"10.1038\/353321a0","volume":"353","author":"DR Madden","year":"1991","unstructured":"Madden DR, Gorga JC, Strominger JL, Wiley DC (1991) Nature 353:321\u2013325","journal-title":"Nature"},{"key":"9119_CR55","doi-asserted-by":"crossref","first-page":"693","DOI":"10.1016\/0092-8674(93)90490-H","volume":"75","author":"DR Madden","year":"1993","unstructured":"Madden DR, Garboczi DN, Wiley DC (1993) Cell 75:693\u2013708","journal-title":"Cell"},{"key":"9119_CR56","doi-asserted-by":"crossref","first-page":"692","DOI":"10.1038\/342692a0","volume":"342","author":"TPJ Garrett","year":"1989","unstructured":"Garrett TPJ, Saper MA, Bjorkman PJ, Strominger JL, Wiley DC (1989) Nature 342:692\u2013696","journal-title":"Nature"},{"key":"9119_CR57","doi-asserted-by":"crossref","first-page":"8053","DOI":"10.1073\/pnas.90.17.8053","volume":"90","author":"H-C Gou","year":"1993","unstructured":"Gou H-C, Madden DR, Silver ML, Jardetzky TS, Gorga JC, Strominger JL, Wiley DC (1993) Proc Natl Acad Sci USA 90:8053\u20138057","journal-title":"Proc Natl Acad Sci USA"},{"issue":"6","key":"9119_CR58","doi-asserted-by":"crossref","first-page":"3163","DOI":"10.4049\/jimmunol.151.6.3163","volume":"151","author":"A Sette","year":"1993","unstructured":"Sette A, Sidney J, Oseroff C, del Guercio M-F, Southwood S, Arrhenius T, Powell MF, Col\u00f3n SM, Gaeta FCA, Grey HM (1993) J Immunol 151(6):3163\u20133170","journal-title":"J Immunol"},{"key":"9119_CR59","first-page":"463","volume":"11","author":"D Rognan","year":"1997","unstructured":"Rognan D, Krebs S, Kuonen O, Lamas JR, L\u00f3pez de Castro JA, Folkers G (1997) JCAMD 11:463\u2013478","journal-title":"JCAMD"},{"key":"9119_CR60","doi-asserted-by":"crossref","first-page":"457","DOI":"10.1038\/378457a0","volume":"378","author":"P Ghosh","year":"1995","unstructured":"Ghosh P, Amaya M, Mellins E, Wiley DC (1995) Nature 378:457\u2013462","journal-title":"Nature"},{"key":"9119_CR61","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","volume":"14","author":"WF Humphrey","year":"1996","unstructured":"Humphrey WF, Dalke A, Schulten K (1996) J Mol Graphics 14:33\u201338","journal-title":"J Mol Graphics"},{"key":"9119_CR62","unstructured":"POV-Team. http:\/\/www.povray.org"},{"key":"9119_CR63","doi-asserted-by":"crossref","first-page":"1708","DOI":"10.1002\/pro.5560040906","volume":"4","author":"JC Almagro","year":"1995","unstructured":"Almagro JC, Vargas-Madrazo E, Lara-Ochoa F, Horjales E (1995) Prot Sci 4:1708\u20131717","journal-title":"Prot Sci"},{"key":"9119_CR64","doi-asserted-by":"crossref","first-page":"367","DOI":"10.1016\/S1074-7613(00)80250-2","volume":"4","author":"DB Sant\u2019Angelo","year":"1996","unstructured":"Sant\u2019Angelo DB, Waterbury G, Preston-Hurlburt P, Yoon ST, Medzhitov R, Hong S-C, Janeway CA Jr (1996) Immunity 4:367\u2013376","journal-title":"Immunity"},{"key":"9119_CR65","doi-asserted-by":"crossref","first-page":"134","DOI":"10.1038\/384134a0","volume":"384","author":"DN Garbozci","year":"1996","unstructured":"Garbozci DN, Ghosh P, Utz U, Fan QR, Biddison WE, Wiley DC (1996) Nature 384:134\u2013141","journal-title":"Nature"},{"key":"9119_CR66","doi-asserted-by":"crossref","first-page":"72","DOI":"10.1006\/jmbi.1996.0442","volume":"261","author":"G Vasmatzis","year":"1996","unstructured":"Vasmatzis G, Cornette J, Sezerman U, DeLisi C (1996) J Mol Biol 261:72\u201389","journal-title":"J Mol Biol"},{"key":"9119_CR67","doi-asserted-by":"crossref","first-page":"398","DOI":"10.1126\/science.8023162","volume":"265","author":"M Bouvier","year":"1994","unstructured":"Bouvier M, Wiley DC (1994) Science 265:398\u2013402","journal-title":"Science"},{"key":"9119_CR68","doi-asserted-by":"crossref","first-page":"505","DOI":"10.1016\/S0092-8674(00)81025-9","volume":"84","author":"P Cresswell","year":"1996","unstructured":"Cresswell P (1996) Cell 84:505\u2013507","journal-title":"Cell"},{"key":"9119_CR69","doi-asserted-by":"crossref","first-page":"229","DOI":"10.1111\/j.1600-065X.1999.tb01368.x","volume":"172","author":"PE Jensen","year":"1999","unstructured":"Jensen PE, Weber DA, Thayer WP, Westerman LE, Dao CT (1999) Immunol Rev 172:229\u2013238","journal-title":"Immunol Rev"},{"key":"9119_CR70","doi-asserted-by":"crossref","first-page":"242","DOI":"10.1111\/j.0105-2896.2005.00306.x","volume":"207","author":"R Busch","year":"2005","unstructured":"Busch R, Rinderknecht CH, Roh S, Lee AW, Harding JJ, Burster T, Hornell TM, Mellins ED (2005) Immunol Rev 207:242\u2013260","journal-title":"Immunol Rev"},{"issue":"10","key":"9119_CR71","doi-asserted-by":"crossref","first-page":"1229","DOI":"10.1093\/intimm\/5.10.1229","volume":"5","author":"G Malcherek","year":"1993","unstructured":"Malcherek G, Falk K, R\u00f6tzschke O, Rammensee H-G, Stevanovic S, Gnau V, Jung G, Melms A (1993) Int Immunol 5(10):1229\u20131237","journal-title":"Int Immunol"},{"key":"9119_CR72","doi-asserted-by":"crossref","first-page":"562","DOI":"10.1038\/9865","volume":"17","author":"F Falcioni","year":"1999","unstructured":"Falcioni F, Ito K, Vidovic D, Belunis C, Campbell R, Berthel SJ, Bolin DR, Gillespie PB, Huby N, Olson GL, Sarabu R, Guenot J, Madison V, Hammer J, Sinigaglia F, Steinmetz M, Nagy ZA (1999) Nature Biotech 17:562\u2013561","journal-title":"Nature Biotech"},{"key":"9119_CR73","doi-asserted-by":"crossref","first-page":"327","DOI":"10.1080\/08830180500379697","volume":"24","author":"R Eldor","year":"2005","unstructured":"Eldor R, Cohen IR, Raz I (2005) Int Rev Immunol 24:327\u2013339","journal-title":"Int Rev Immunol"},{"key":"9119_CR74","first-page":"93","volume":"19","author":"A Haque","year":"2005","unstructured":"Haque A, Blum JS (2005) J Biol Regul Homeost Agents 19:93\u2013104","journal-title":"J Biol Regul Homeost Agents"},{"key":"9119_CR75","doi-asserted-by":"crossref","first-page":"1525","DOI":"10.4049\/jimmunol.176.3.1525","volume":"176","author":"B Dzhambazov","year":"2006","unstructured":"Dzhambazov B, Nandakumar KS, Kihlberg J, Fugger L, Holmdahl R, Vestberg M (2006) J Immunol 176:1525\u20131533","journal-title":"J Immunol"},{"key":"9119_CR76","doi-asserted-by":"crossref","first-page":"12704","DOI":"10.1021\/ja982973t","volume":"120","author":"AB Smith III","year":"1998","unstructured":"Smith AB III, Benowitz AB, Guzman MC, Sprengeler PA, Hirschmann R, Schweiger EJ, Bolin DR, Nagy Z, Campbell RM, Cox DC, Olson GL (1998) J Am Chem Soc 120:12704\u201312705","journal-title":"J Am Chem Soc"},{"key":"9119_CR77","doi-asserted-by":"crossref","first-page":"9286","DOI":"10.1021\/ja991251e","volume":"121","author":"AB Smith III","year":"1999","unstructured":"Smith AB III, Benowitz AB, Sprengeler PA, Barbosa J, Guzman MA, Hirschmann R, Schweiger EJ, Bolin DR, Nagy Z, Campbell RM, Cox DC, Olson GL (1999) J Am Chem Soc 121:9286\u20139298","journal-title":"J Am Chem Soc"},{"key":"9119_CR78","doi-asserted-by":"crossref","first-page":"663","DOI":"10.1016\/S0022-3565(24)36666-2","volume":"281","author":"SL Woulfe","year":"1997","unstructured":"Woulfe SL, Bono CP, Zacheis ML, Welply JK, Kirschmann DA, Baudino TA, Wang Y, Stone DA, Hanson GJ, Vuletich JL, Bedell LJ, Schwartz BD, Howard SC (1997) J Pharm Expt Therapeutics 281:663\u2013 669","journal-title":"J Pharm Expt Therapeutics"},{"key":"9119_CR79","doi-asserted-by":"crossref","unstructured":"Bolin DR, Swain AL, Sarabu R, Berthel SJ, Gillespie P, Huby NJS, Makofske R, Orzechowski L, Perrotta A, Toth K, Cooper JP, Jiang N, Falcioni F, Campbell R, Cox D, Gaizband D, Belunis CJ, Vidovic D, Ito K, Crowther R, Kammlott U, Zhang X, Palermo R, Weber D, Guenot J, Nagy Z, Olson GL (2000) J Med Chem 43:2135\u20132148","DOI":"10.1021\/jm000034h"},{"key":"9119_CR80","doi-asserted-by":"crossref","first-page":"645","DOI":"10.3109\/10799899909036677","volume":"19","author":"S Dedier","year":"1999","unstructured":"Dedier S, Krebs S, Lamas JR, Poenaru S, Folkers G, Lopez de Casto JA, Seebach D, Rognan D (1999) J Recept Signal Transduction Res 19:645\u2013657","journal-title":"J Recept Signal Transduction Res"},{"key":"9119_CR81","doi-asserted-by":"crossref","first-page":"2069","DOI":"10.1110\/ps.051351605","volume":"14","author":"S Madurga","year":"2005","unstructured":"Madurga S, Belda I, Llor\u00e0 X, Giralt E (2005) Protein Sci 14:2069\u20132079","journal-title":"Protein Sci"},{"key":"9119_CR82","doi-asserted-by":"crossref","first-page":"473","DOI":"10.1016\/S1074-7613(00)80369-6","volume":"7","author":"A Dessen","year":"1997","unstructured":"Dessen A, Lawrence MC, Cupo S, Zaller DM, Wiley DC (1997) Immunity 7:473\u2013481","journal-title":"Immunity"},{"key":"9119_CR83","doi-asserted-by":"crossref","first-page":"148","DOI":"10.1002\/prot.340040208","volume":"4","author":"AT Br\u00fcnger","year":"1988","unstructured":"Br\u00fcnger AT, Karplus M (1988) Proteins 4:148\u2013156","journal-title":"Proteins"},{"key":"9119_CR84","doi-asserted-by":"crossref","first-page":"187","DOI":"10.1002\/jcc.540040211","volume":"4","author":"BR Brooks","year":"1983","unstructured":"Brooks BR, Bruccoleri RE, Olafson BD, States DJ, Swaminathan S, Karplus M (1983) J Comp Chem 4:187\u2013217","journal-title":"J Comp Chem"},{"key":"9119_CR85","first-page":"271","volume-title":"The encyclopedia of computational chemistry","author":"AD MacKerell Jr","year":"1998","unstructured":"MacKerell AD Jr, Brooks B, Brooks CL III, Nilsson L, Roux B, Won Y, Karplus M (1998) In: Schleyer PvR et\u00a0al (eds) The encyclopedia of computational chemistry, vol 1. John Wiley & Sons, Chichester, pp 271\u2013277"},{"key":"9119_CR86","volume-title":"Exploring expect: a Tcl-based toolkit for automating interactive programs","author":"D Libes","year":"1995","unstructured":"Libes D (1995) Exploring Expect: A Tcl-Based Toolkit for Automating Interactive Programs. O\u2019Reilly & Associates Inc., Sebastopol, CA, USA"},{"key":"9119_CR87","volume-title":"Tcl and the Tk toolkit","author":"JK Ousterhout","year":"1994","unstructured":"Ousterhout JK (1994) Tcl and the Tk toolkit. Addison-Wesley Publishing Company, Reading, MA, USA"},{"key":"9119_CR88","doi-asserted-by":"crossref","first-page":"9161","DOI":"10.1021\/ja00181a020","volume":"112","author":"R Elber","year":"1990","unstructured":"Elber R, Karplus M (1990) J Am Chem Soc 112:9161\u20139175","journal-title":"J Am Chem Soc"},{"key":"9119_CR89","doi-asserted-by":"crossref","first-page":"3217","DOI":"10.1021\/bi00227a009","volume":"30","author":"B Tidor","year":"1991","unstructured":"Tidor B, Karplus M (1991) Biochemistry 30:3217\u20133228","journal-title":"Biochemistry"},{"issue":"4","key":"9119_CR90","doi-asserted-by":"crossref","first-page":"512","DOI":"10.1002\/(SICI)1097-0134(19991201)37:4<512::AID-PROT3>3.0.CO;2-O","volume":"37","author":"CM Stultz","year":"1999","unstructured":"Stultz CM, Karplus M (1999) Proteins 37(4):512\u2013529","journal-title":"Proteins"},{"key":"9119_CR91","doi-asserted-by":"crossref","first-page":"412","DOI":"10.1021\/bi00053a005","volume":"32","author":"ME Karpen","year":"1993","unstructured":"Karpen ME, Tobias DJ, Brooks CL III (1993) Biochemistry 32:412\u2013420","journal-title":"Biochemistry"},{"key":"9119_CR92","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1007\/BF02174467","volume":"3","author":"A Caflisch","year":"1995","unstructured":"Caflisch A, Karplus M (1995) Persp Drug Discov Des 3:51\u201384","journal-title":"Persp Drug Discov Des"},{"key":"9119_CR93","doi-asserted-by":"crossref","first-page":"405","DOI":"10.1021\/ci980154m","volume":"39","author":"VN Viswanadhan","year":"1999","unstructured":"Viswanadhan VN, Ghose AK, Chandra Singh U, Wendoloski JJ (1999) J Chem Inf Comput Sci 39:405\u2013412","journal-title":"J Chem Inf Comput Sci"},{"key":"9119_CR94","doi-asserted-by":"crossref","first-page":"1978","DOI":"10.1021\/j100058a043","volume":"98","author":"D Sitkoff","year":"1994","unstructured":"Sitkoff D, Sharp KA, Honig B (1994) J Phys Chem 98:1978\u20131988","journal-title":"J Phys Chem"},{"issue":"8","key":"9119_CR95","doi-asserted-by":"crossref","first-page":"563","DOI":"10.1007\/BF00646936","volume":"10","author":"S Cabani","year":"1981","unstructured":"Cabani S, Gianni P, Mollica V, Lepori L (1981) J Sol Chem 10(8):563\u2013595","journal-title":"J Sol Chem"},{"key":"9119_CR96","doi-asserted-by":"crossref","first-page":"3470","DOI":"10.1021\/j100262a010","volume":"89","author":"WL Jorgensen","year":"1985","unstructured":"Jorgensen WL, Gao J, Ravimohan C (1985) J Phys Chem 89:3470\u20133473","journal-title":"J Phys Chem"},{"key":"9119_CR97","doi-asserted-by":"crossref","first-page":"2174","DOI":"10.1021\/j100401a037","volume":"90","author":"WL Jorgensen","year":"1986","unstructured":"Jorgensen WL, Gao J (1986) J Phys Chem 90:2174\u20132182","journal-title":"J Phys Chem"},{"key":"9119_CR98","doi-asserted-by":"crossref","first-page":"10527","DOI":"10.1021\/jp972598b","volume":"101","author":"MM Kubo","year":"1997","unstructured":"Kubo MM, Gallicchio E, Levy RM (1997) J Phys Chem B 101:10527\u201310534","journal-title":"J Phys Chem B"},{"issue":"2","key":"9119_CR99","doi-asserted-by":"crossref","first-page":"157","DOI":"10.1007\/BF00646287","volume":"15","author":"G Della Gatta","year":"1986","unstructured":"Della Gatta G, Barone G, Elia G (1986) J Sol Chem 15(2):157\u2013167","journal-title":"J Sol Chem"},{"issue":"1","key":"9119_CR100","doi-asserted-by":"crossref","first-page":"27","DOI":"10.1007\/BF00648589","volume":"13","author":"SF Dec","year":"1984","unstructured":"Dec SF, Gill SJ (1984) J Sol Chem 13(1):27\u201341","journal-title":"J Sol Chem"},{"key":"9119_CR101","doi-asserted-by":"crossref","first-page":"114","DOI":"10.1016\/S1093-3263(97)00003-X","volume":"15","author":"J Mestres","year":"1997","unstructured":"Mestres J, Rohrer DC, Maggiora GM (1997) J Mol Graphics Mod 15:114\u2013121","journal-title":"J Mol Graphics Mod"},{"key":"9119_CR102","doi-asserted-by":"crossref","first-page":"501","DOI":"10.1007\/BF00134174","volume":"10","author":"D Chapman","year":"1996","unstructured":"Chapman D (1996) J Comp Aided Mol Des 10:501\u2013512","journal-title":"J Comp Aided Mol Des"},{"issue":"1","key":"9119_CR103","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1016\/S0960-894X(96)00579-3","volume":"7","author":"BR Cunningham","year":"1997","unstructured":"Cunningham BR, Rivetna M, Tolman RL, Flattery SJ, Nichols A, Elizabeth, Schwartz CD, Wicker LS, Hermes JD, Jones AB (1997) Bioorg Med Chem Lett 7(1):19\u201324","journal-title":"Bioorg Med Chem Lett"},{"issue":"5\u20136","key":"9119_CR104","doi-asserted-by":"crossref","first-page":"490","DOI":"10.1002\/(SICI)1096-987X(199604)17:5\/6<490::AID-JCC1>3.0.CO;2-P","volume":"17","author":"TA Halgren","year":"1996","unstructured":"Halgren TA (1996) J Comp Chem17(5\u20136):490\u2013519","journal-title":"J Comp Chem"},{"key":"9119_CR105","doi-asserted-by":"crossref","first-page":"487","DOI":"10.1111\/j.1399-3011.1991.tb00765.x","volume":"37","author":"\u00c1 Furka","year":"1991","unstructured":"Furka \u00c1, Sebesty\u00e9n F, Asgedom M, Dib\u00f3 G (1991) Int J Peptide Protein Res 37:487\u2013493","journal-title":"Int J Peptide Protein Res"},{"key":"9119_CR106","doi-asserted-by":"crossref","first-page":"287","DOI":"10.1021\/ja953750v","volume":"118","author":"AP Combs","year":"1996","unstructured":"Combs AP, Kapoor TM, Feng S, Chen JK, Daud\u00e9-Snow L, Schreiber SL (1996) J Am Chem Soc 118:287\u2013288","journal-title":"J Am Chem Soc"},{"key":"9119_CR107","doi-asserted-by":"crossref","first-page":"30","DOI":"10.1021\/ja972729m","volume":"120","author":"JP Morken","year":"1998","unstructured":"Morken JP, Kapoor TM, Feng S, Shirai F, Schreiber SL (1998) J Am Chem Soc 120:30\u201336","journal-title":"J Am Chem Soc"},{"key":"9119_CR108","doi-asserted-by":"crossref","first-page":"151","DOI":"10.1038\/369151a0","volume":"369","author":"H Kozono","year":"1994","unstructured":"Kozono H, White J, Clements J, Marrack P, Kappler J (1994) Nature 369:151\u2013154","journal-title":"Nature"},{"key":"9119_CR109","doi-asserted-by":"crossref","first-page":"127","DOI":"10.1093\/protein\/8.2.127","volume":"8","author":"AC Wallace","year":"1995","unstructured":"Wallace AC, Laskowski RA, Thornton JM (1995) Prot Eng 8:127\u2013134","journal-title":"Prot Eng"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-007-9119-x.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s10822-007-9119-x\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-007-9119-x","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,1,19]],"date-time":"2025-01-19T22:33:28Z","timestamp":1737326008000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s10822-007-9119-x"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2007,7,27]]},"references-count":109,"journal-issue":{"issue":"7","published-print":{"date-parts":[[2007,7,30]]}},"alternative-id":["9119"],"URL":"https:\/\/doi.org\/10.1007\/s10822-007-9119-x","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"type":"print","value":"0920-654X"},{"type":"electronic","value":"1573-4951"}],"subject":[],"published":{"date-parts":[[2007,7,27]]}}}