{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,5]],"date-time":"2026-03-05T22:22:24Z","timestamp":1772749344242,"version":"3.50.1"},"reference-count":84,"publisher":"Springer Science and Business Media LLC","issue":"10","license":[{"start":{"date-parts":[[2011,10,1]],"date-time":"2011-10-01T00:00:00Z","timestamp":1317427200000},"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":[[2011,10]]},"DOI":"10.1007\/s10822-011-9475-4","type":"journal-article","created":{"date-parts":[[2011,10,3]],"date-time":"2011-10-03T13:37:35Z","timestamp":1317649055000},"page":"959-976","source":"Crossref","is-referenced-by-count":45,"title":["Binding of novel fullerene inhibitors to HIV-1 protease: insight through molecular dynamics and molecular mechanics Poisson\u2013Boltzmann surface area calculations"],"prefix":"10.1007","volume":"25","author":[{"given":"Haralambos","family":"Tzoupis","sequence":"first","affiliation":[]},{"given":"Georgios","family":"Leonis","sequence":"additional","affiliation":[]},{"given":"Serdar","family":"Durdagi","sequence":"additional","affiliation":[]},{"given":"Varnavas","family":"Mouchlis","sequence":"additional","affiliation":[]},{"given":"Thomas","family":"Mavromoustakos","sequence":"additional","affiliation":[]},{"given":"Manthos G.","family":"Papadopoulos","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2011,10,4]]},"reference":[{"key":"9475_CR1","unstructured":"Source available at http:\/\/www.unaids.org\/"},{"key":"9475_CR2","doi-asserted-by":"crossref","first-page":"30","DOI":"10.1016\/j.gene.2008.06.007","volume":"422","author":"K Hamacher","year":"2008","unstructured":"Hamacher K (2008) Gene 422:30","journal-title":"Gene"},{"key":"9475_CR3","doi-asserted-by":"crossref","first-page":"615","DOI":"10.1038\/337615a0","volume":"337","author":"MA Navia","year":"1989","unstructured":"Navia MA, Fitzgerald PMD, McKeever BM, Leu CT, Heimbach JC, Herber WK, Sigal IS, Darke PL, Springer JP (1989) Nature 337:615","journal-title":"Nature"},{"key":"9475_CR4","doi-asserted-by":"crossref","first-page":"547","DOI":"10.1093\/jac\/dkg387","volume":"52","author":"NA Jewell","year":"2003","unstructured":"Jewell NA, Chen R, Raices R, Mansky LM (2003) J Antimicrob Chemother 52:547","journal-title":"J Antimicrob Chemother"},{"issue":"12","key":"9475_CR5","doi-asserted-by":"crossref","first-page":"4179","DOI":"10.1529\/biophysj.106.100560","volume":"92","author":"J Trylska","year":"2007","unstructured":"Trylska J, Tozzini V, Chang CA, McCammon JA (2007) Bioph J 92(12):4179","journal-title":"Bioph J"},{"key":"9475_CR6","doi-asserted-by":"crossref","first-page":"2812","DOI":"10.1021\/ja058211x","volume":"128","author":"V Hornak","year":"2006","unstructured":"Hornak V, Okur A, Rizzo RC, Simmerling CJ (2006) Am Chem Soc 128:2812","journal-title":"Am Chem Soc"},{"key":"9475_CR7","doi-asserted-by":"crossref","first-page":"59","DOI":"10.1016\/j.antiviral.2009.10.003","volume":"85","author":"AMJ Wensing","year":"2010","unstructured":"Wensing AMJ, van Maarseveen NM, Nijhuis M (2010) Antiviral Res 85:59","journal-title":"Antiviral Res"},{"issue":"11","key":"9475_CR8","doi-asserted-by":"crossref","first-page":"1217","DOI":"10.1021\/jm00269a004","volume":"16","author":"C Hansch","year":"1977","unstructured":"Hansch C, Unger SH (1977) J Med Chem 16(11):1217","journal-title":"J Med Chem"},{"key":"9475_CR9","doi-asserted-by":"crossref","first-page":"6506","DOI":"10.1021\/ja00068a005","volume":"115","author":"HS Friedman","year":"1993","unstructured":"Friedman HS, DeCamp DL, Sijbesma RP, Srdanov G, Wudl F, Kenyon G (1993) J Am Chem Soc 115:6506","journal-title":"J Am Chem Soc"},{"key":"9475_CR10","doi-asserted-by":"crossref","first-page":"4558","DOI":"10.1021\/jm00052a015","volume":"37","author":"C Toniolo","year":"1994","unstructured":"Toniolo C, Bianco A, Maggini M, Scorrano G, Prate M, Marastoni M, Tomatis R, Spisani S, Palu G, Blair ED (1994) J Med Chem 37:4558","journal-title":"J Med Chem"},{"key":"9475_CR11","doi-asserted-by":"crossref","first-page":"5945","DOI":"10.1021\/es702809a","volume":"42","author":"CT Jafvert","year":"2008","unstructured":"Jafvert CT, Kulkarni PP (2008) Environ Sci Technol 42:5945","journal-title":"Environ Sci Technol"},{"key":"9475_CR12","doi-asserted-by":"crossref","first-page":"3615","DOI":"10.1016\/j.bmcl.2005.05.069","volume":"15","author":"S Marchesan","year":"2005","unstructured":"Marchesan S, Da Ros T, Spalluto G, Balzarini J, Prato M (2005) Bioorg Med Chem Lett 15:3615","journal-title":"Bioorg Med Chem Lett"},{"key":"9475_CR13","doi-asserted-by":"crossref","first-page":"60","DOI":"10.1016\/j.bmcl.2009.11.031","volume":"20","author":"HW Zhang","year":"2010","unstructured":"Zhang HW, Coats SJ, Bondada L, Amblard F, Detorio M, Asif G, Fromentin E, Solomon S, Obikhod A, Whitaker T, Sluis-Cremer N, Mellors JW, Schinazi RF (2010) Bioorg Med Chem Lett 20:60","journal-title":"Bioorg Med Chem Lett"},{"key":"9475_CR14","doi-asserted-by":"crossref","first-page":"558","DOI":"10.1016\/j.jmgm.2007.03.013","volume":"26","author":"VS Lee","year":"2007","unstructured":"Lee VS, Nimmanpipug P, Aruksakunwong O, Promsri S, Sompornpisut P, Hannongbua S (2007) J Mol Graph Model 26:558","journal-title":"J Mol Graph Model"},{"key":"9475_CR15","doi-asserted-by":"crossref","first-page":"2783","DOI":"10.1039\/b705331b","volume":"5","author":"OA Troshina","year":"2007","unstructured":"Troshina OA, Troshin PA, Peregudov AS, Kozlovskiy VI, Balzarini J, Lyubovskaya RN (2007) Org Biomol Chem 5:2783","journal-title":"Org Biomol Chem"},{"key":"9475_CR16","doi-asserted-by":"crossref","first-page":"47","DOI":"10.1016\/j.theochem.2004.10.052","volume":"715","author":"S Promsri","year":"2005","unstructured":"Promsri S, Chuichaya P, Sanghiranb V, Parasuka V, Hannongbua S (2005) J Mol Struct THEOCHEM 715:47","journal-title":"J Mol Struct THEOCHEM"},{"key":"9475_CR17","doi-asserted-by":"crossref","first-page":"9957","DOI":"10.1016\/j.bmc.2008.10.039","volume":"16","author":"S Durdagi","year":"2008","unstructured":"Durdagi S, Mavromoustakos T, Chronakis N, Papadopoulos MG (2008) Bioorg Med Chem 16:9957","journal-title":"Bioorg Med Chem"},{"key":"9475_CR18","doi-asserted-by":"crossref","first-page":"6283","DOI":"10.1016\/j.bmcl.2008.09.107","volume":"18","author":"S Durdagi","year":"2008","unstructured":"Durdagi S, Mavromoustakos T, Papadopoulos MG (2008) Bioorg Med Chem Lett 18:6283","journal-title":"Bioorg Med Chem Lett"},{"key":"9475_CR19","doi-asserted-by":"crossref","first-page":"1139","DOI":"10.1021\/ci900047s","volume":"49","author":"S Durdagi","year":"2009","unstructured":"Durdagi S, Supuran CT, Strom A, Doostdar N, Kumar MK, Barron AR, Mavromoustakos T, Papadopoulos MG (2009) J Chem Inf Model 49:1139","journal-title":"J Chem Inf Model"},{"key":"9475_CR20","doi-asserted-by":"crossref","first-page":"192","DOI":"10.1038\/nrd1032","volume":"2","author":"H Waterbeemd","year":"2003","unstructured":"Waterbeemd H, Gifford E (2003) Nat Rev Drug Discov 2:192","journal-title":"Nat Rev Drug Discov"},{"key":"9475_CR21","unstructured":"ArgusLab 4.0.1 Mark A. Thompson Planaria Software LLC, Seattle, WA www.arguslab.com"},{"key":"9475_CR22","doi-asserted-by":"crossref","first-page":"10024","DOI":"10.1021\/ja00051a040","volume":"114","author":"AK Rappe","year":"1992","unstructured":"Rappe AK, Casewit CJ, Colwell KS, Goddard WA III, Skiff WM (1992) J Am Chem Soc 114:10024","journal-title":"J Am Chem Soc"},{"key":"9475_CR23","unstructured":"Broyden CG (1970) 6:76\u201390; Fletcher R (1970) 13:317\u2013322; Goldfarb DA (1970) 24:23\u201326; Shanno DF (1970) Math Comput 24:647"},{"key":"9475_CR24","unstructured":"Leach AR (2001) Molecular modelling: principles and applications. 2nd Edn. Pearson Education Ltd"},{"key":"9475_CR25","doi-asserted-by":"crossref","first-page":"1316","DOI":"10.1007\/s12038-007-0140-y","volume":"32","author":"D Sengupta","year":"2007","unstructured":"Sengupta D, Verma D, Naik PK (2007) J Biosci 32:1316","journal-title":"J Biosci"},{"key":"9475_CR26","unstructured":"SYBYL 8.0, Tripos International, 1699 South Hanley Rd., St. Louis, Missouri, 63144, USA"},{"key":"9475_CR27","doi-asserted-by":"crossref","first-page":"1668","DOI":"10.1002\/jcc.20290","volume":"26","author":"DA Case","year":"2005","unstructured":"Case DA, Cheatham T, Darden T, Gohlke H, Luo R, Merz KM Jr, Onufriev A, Simmerling C, Wang B, Woods R (2005) J Computat Chem 26:1668","journal-title":"J Computat Chem"},{"key":"9475_CR28","unstructured":"Case DA, Darden TA, Cheatham TE III, Simmerling CL, Wang J, Duke RE, Luo R, Merz M, Wang B, Hayik S, Roitberg SA, Seabra I, Wong F, Paesani J, Vanicek X, Wu SR, Brozell V, Tsui H, Gohlke L, Yang C, Tan J, Mongan V, Hornak G, Cui P, Beroza DH, Mathews C, Schafmeister WS, Ross, Kollman PA (2006) AMBER 9, University of California, San Francisco"},{"key":"9475_CR29","unstructured":"RSCB Protein Databank; http:\/\/www.rcsb.org\/pdb\/home\/home.do"},{"key":"9475_CR30","doi-asserted-by":"crossref","first-page":"8454","DOI":"10.1021\/bi00098a024","volume":"30","author":"LJ Hyland","year":"1991","unstructured":"Hyland LJ, Tomaszek TA Jr, Roberts GD, Carr SA, Magaard VW, Bryan HL, Fakhoury SA, Moore ML, Minnich MD (1991) Biochemistry 30:8454","journal-title":"Biochemistry"},{"key":"9475_CR31","doi-asserted-by":"crossref","first-page":"1326","DOI":"10.1021\/bi020496s","volume":"42","author":"Z Zhu","year":"2003","unstructured":"Zhu Z, Schuster DI, Tuckerman ME (2003) Biochemistry 42:1326","journal-title":"Biochemistry"},{"key":"9475_CR32","doi-asserted-by":"crossref","first-page":"11811","DOI":"10.1021\/ja903045y","volume":"131","author":"F Pietrucci","year":"2009","unstructured":"Pietrucci F, Marinelli F, Carloni P, Laio A (2009) J Am Chem Soc 131:11811","journal-title":"J Am Chem Soc"},{"key":"9475_CR33","doi-asserted-by":"crossref","first-page":"8730","DOI":"10.1021\/ja003145e","volume":"123","author":"S Piana","year":"2001","unstructured":"Piana S, Sebastiani D, Carloni P, Parrinello M (2001) J Am Chem Soc 123:8730","journal-title":"J Am Chem Soc"},{"key":"9475_CR34","doi-asserted-by":"crossref","first-page":"1163","DOI":"10.1002\/prot.21808","volume":"71","author":"T Hou","year":"2008","unstructured":"Hou T, McLaughlin WA, Wang W (2008) Proteins 71:1163","journal-title":"Proteins"},{"key":"9475_CR35","doi-asserted-by":"crossref","first-page":"712","DOI":"10.1002\/prot.21123","volume":"65","author":"V Hornak","year":"2006","unstructured":"Hornak V, Abel R, Okur A, Strockbine B, Roitberg A, Simmerling C (2006) Proteins 65:712","journal-title":"Proteins"},{"key":"9475_CR36","doi-asserted-by":"crossref","first-page":"1157","DOI":"10.1002\/jcc.20035","volume":"25","author":"J Wang","year":"2004","unstructured":"Wang J, Wolf RM, Caldwell JW, Kollamn PA, Case DA (2004) J Comput Chem 25:1157","journal-title":"J Comput Chem"},{"key":"9475_CR37","doi-asserted-by":"crossref","first-page":"132","DOI":"10.1002\/(SICI)1096-987X(20000130)21:2<132::AID-JCC5>3.0.CO;2-P","volume":"21","author":"A Jakalian","year":"2000","unstructured":"Jakalian A, Bush BL, Jack DB, Bayly CI (2000) J Comput Chem 21:132","journal-title":"J Comput Chem"},{"key":"9475_CR38","doi-asserted-by":"crossref","first-page":"1623","DOI":"10.1002\/jcc.10128","volume":"23","author":"A Jakalian","year":"2002","unstructured":"Jakalian A, Jack DB, Bayly CI (2002) J Comput Chem 23:1623","journal-title":"J Comput Chem"},{"key":"9475_CR39","doi-asserted-by":"crossref","first-page":"926","DOI":"10.1063\/1.445869","volume":"79","author":"WLCJ Jorgensen","year":"1983","unstructured":"Jorgensen WLCJ, Madura JD, Impey RW, Klein ML (1983) J Chem Phys 79:926","journal-title":"J Chem Phys"},{"key":"9475_CR40","doi-asserted-by":"crossref","first-page":"10089","DOI":"10.1063\/1.464397","volume":"98","author":"T Darden","year":"1993","unstructured":"Darden T, York D, Pedersen L (1993) J Chem Phys 98:10089","journal-title":"J Chem Phys"},{"key":"9475_CR41","doi-asserted-by":"crossref","first-page":"327","DOI":"10.1016\/0021-9991(77)90098-5","volume":"23","author":"JP Ryckaert","year":"1977","unstructured":"Ryckaert JP, Ciccotti G, Berendsen HJC (1977) J Comput Phys 23:327","journal-title":"J Comput Phys"},{"key":"9475_CR42","doi-asserted-by":"crossref","first-page":"2090","DOI":"10.1063\/1.1332996","volume":"114","author":"JA Izaguirre","year":"2001","unstructured":"Izaguirre JA, Catarello DP, Wozniak JM, Skeel RD (2001) J Chem Phys 114:2090","journal-title":"J Chem Phys"},{"key":"9475_CR43","doi-asserted-by":"crossref","first-page":"889","DOI":"10.1021\/ar000033j","volume":"33","author":"PA Kollman","year":"2000","unstructured":"Kollman PA et al (2000) Acc Chem Rev 33:889","journal-title":"Acc Chem Rev"},{"key":"9475_CR44","doi-asserted-by":"crossref","first-page":"1978","DOI":"10.1021\/j100058a043","volume":"98","author":"D Sitkoff","year":"1998","unstructured":"Sitkoff D, Sharp KA, Honig B (1998) J Phys Chem 98:1978","journal-title":"J Phys Chem"},{"key":"9475_CR45","doi-asserted-by":"crossref","first-page":"9401","DOI":"10.1021\/ja981844+","volume":"120","author":"J Srinivasan","year":"1998","unstructured":"Srinivasan J, Cheatham TE, Cieplak P, Kollman PA (1998) J Am Chem Soc 120:9401","journal-title":"J Am Chem Soc"},{"key":"9475_CR46","doi-asserted-by":"crossref","first-page":"211","DOI":"10.1146\/annurev.biophys.30.1.211","volume":"30","author":"W Wang","year":"2001","unstructured":"Wang W, Donini O, Reyes CM, Kollman PA (2001) Annu Rev Biophys Biomol Struct 30:211","journal-title":"Annu Rev Biophys Biomol Struct"},{"key":"9475_CR47","doi-asserted-by":"crossref","first-page":"16","DOI":"10.1002\/bip.10270","volume":"68","author":"H Gouda","year":"2003","unstructured":"Gouda H, Kuntz ID, Case DA, Kollman PA (2003) Biopolymers 68:16","journal-title":"Biopolymers"},{"key":"9475_CR48","doi-asserted-by":"crossref","first-page":"2639","DOI":"10.1021\/ja0779250","volume":"130","author":"I Stoica","year":"2008","unstructured":"Stoica I, Sadiq SK, Coveney PV (2008) J Am Chem Soc 130:2639","journal-title":"J Am Chem Soc"},{"key":"9475_CR49","doi-asserted-by":"crossref","first-page":"69","DOI":"10.1021\/ci100275a","volume":"51","author":"T Hou","year":"2011","unstructured":"Hou T, Wang J, Li Y, Wang W (2011) J Chem Inf Model 51:69","journal-title":"J Chem Inf Model"},{"key":"9475_CR50","unstructured":"QikProp, version 3.3, Schr\u00f6dinger, LLC, New York, NY, 2009"},{"key":"9475_CR51","doi-asserted-by":"crossref","first-page":"1490","DOI":"10.1023\/A:1011930411574","volume":"15","author":"M Yazdanian","year":"1998","unstructured":"Yazdanian M, Glynn SL, Wright JL, Hawi A (1998) Pharm Res 15:1490","journal-title":"Pharm Res"},{"key":"9475_CR52","doi-asserted-by":"crossref","first-page":"28","DOI":"10.1021\/js9803205","volume":"88","author":"JD Irvine","year":"1999","unstructured":"Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR (1999) J Pharm Sci 88:28","journal-title":"J Pharm Sci"},{"key":"9475_CR53","doi-asserted-by":"crossref","unstructured":"Durdagi S, Subbotina J, Lees-Miller J, Guo, J, Duff HJ, Noskov SY (2010) Curr Med Chem 17:3514","DOI":"10.2174\/092986710792927886"},{"key":"9475_CR54","doi-asserted-by":"crossref","first-page":"4942","DOI":"10.1021\/jm990017w","volume":"42","author":"Ajay","year":"1999","unstructured":"Ajay, Bemis GW, Murcko MA (1999) J Med Chem 42:4942","journal-title":"J Med Chem"},{"key":"9475_CR55","doi-asserted-by":"crossref","first-page":"2424","DOI":"10.1021\/jm970689r","volume":"41","author":"HS Friedman","year":"1998","unstructured":"Friedman HS, Ganapathi PS, Rubin PS, Kenyon GL (1998) J Med Chem 41:2424","journal-title":"J Med Chem"},{"key":"9475_CR56","doi-asserted-by":"crossref","first-page":"1957","DOI":"10.1002\/cber.19931260829","volume":"126","author":"C Bingel","year":"1993","unstructured":"Bingel C (1993) Chem Ber 126:1957","journal-title":"Chem Ber"},{"key":"9475_CR57","doi-asserted-by":"crossref","first-page":"2954","DOI":"10.1021\/jo00115a002","volume":"60","author":"PS Ganapathi","year":"1995","unstructured":"Ganapathi PS, Friedman SH, Kenyon GL, Rubin YJ (1995) Org Chem 60:2954","journal-title":"Org Chem"},{"key":"9475_CR58","doi-asserted-by":"crossref","first-page":"221","DOI":"10.1110\/ps.33202","volume":"11","author":"DJ Freedberg","year":"2002","unstructured":"Freedberg DJ, Ishima R, Jacob J, Wang YX, Kustanovich I, Louis JM, Trochia DA (2002) Protein Sci 11:221","journal-title":"Protein Sci"},{"key":"9475_CR59","doi-asserted-by":"crossref","first-page":"21","DOI":"10.1006\/jmbi.2001.5173","volume":"315","author":"V Zoete","year":"2002","unstructured":"Zoete V, Michielin O, Karplus M (2002) J Mol Biol 315:21","journal-title":"J Mol Biol"},{"key":"9475_CR60","doi-asserted-by":"crossref","first-page":"1145","DOI":"10.1006\/jmbi.2000.3629","volume":"297","author":"CM Reyes","year":"2000","unstructured":"Reyes CM, Kollman PA (2000) J Mol Biol 297:1145","journal-title":"J Mol Biol"},{"key":"9475_CR61","doi-asserted-by":"crossref","first-page":"3986","DOI":"10.1021\/ja003164o","volume":"123","author":"CW Wang","year":"2001","unstructured":"Wang CW, Lim WA, Jakalian A, Wang J, Wang M, Luo R, Bayly CT, Kollman PA (2001) J Am Chem Soc 123:3986","journal-title":"J Am Chem Soc"},{"key":"9475_CR62","doi-asserted-by":"crossref","first-page":"1177","DOI":"10.1021\/jm0609162","volume":"50","author":"T Hou","year":"2008","unstructured":"Hou T, Yu R (2008) J Med Chem 50:1177","journal-title":"J Med Chem"},{"key":"9475_CR63","doi-asserted-by":"crossref","first-page":"1358","DOI":"10.1021\/ct9004678","volume":"6","author":"Y Cai","year":"2010","unstructured":"Cai Y, Schiffer CA (2010) J Chem Theory Comp 6:1358","journal-title":"J Chem Theory Comp"},{"key":"9475_CR64","doi-asserted-by":"crossref","first-page":"576","DOI":"10.1039\/b710186d","volume":"9","author":"L Charlier","year":"2007","unstructured":"Charlier L, Nespoulous C, Fiorucci S, Antonczak S, Golebiowski G (2007) Phys Chem Chem Phys 9:576","journal-title":"Phys Chem Chem Phys"},{"key":"9475_CR65","unstructured":"http:\/\/www.gene.com\/gene\/products\/information\/invirase\/"},{"key":"9475_CR66","doi-asserted-by":"crossref","first-page":"445","DOI":"10.1002\/qsar.200730051","volume":"4","author":"L Ioakimidis","year":"2008","unstructured":"Ioakimidis L, Thoukydidis L, Mirza A, Naeem S, Reynisson J (2008) QSAR Comb Sci 4:445","journal-title":"QSAR Comb Sci"},{"key":"9475_CR67","doi-asserted-by":"crossref","first-page":"77","DOI":"10.1016\/j.ijpharm.2011.05.001","volume":"414","author":"S Luo","year":"2011","unstructured":"Luo S, Wang Z, Patel M, Khurana V, Zhu X, Pal D, Mitra AK (2011) Int J Pharm 414:77","journal-title":"Int J Pharm"},{"key":"9475_CR68","doi-asserted-by":"crossref","first-page":"682","DOI":"10.1016\/S0140-6736(05)70936-3","volume":"365","author":"BD Anson","year":"2005","unstructured":"Anson BD, Weaver JGR, Ackerman MJ, Akinsete O, Henry K, January CT, Badley AD (2005) Lancet 365:682","journal-title":"Lancet"},{"key":"9475_CR69","doi-asserted-by":"crossref","first-page":"1908","DOI":"10.1110\/ps.0206402","volume":"11","author":"H Ohtaka","year":"2002","unstructured":"Ohtaka H, Velazquez-Campoy A, Xie D, Freire E (2002) Protein Sci 11:1908","journal-title":"Protein Sci"},{"key":"9475_CR70","doi-asserted-by":"crossref","first-page":"26344","DOI":"10.1016\/S0021-9258(18)47199-2","volume":"269","author":"Z Chen","year":"1994","unstructured":"Chen Z, Li Y, Cheng E, Hall DL, Darke PL, Culberson C, Shafer JA, Kuo LC (1994) J Biol Chem 269:26344","journal-title":"J Biol Chem"},{"key":"9475_CR71","doi-asserted-by":"crossref","first-page":"3797","DOI":"10.1021\/jm9704098","volume":"40","author":"SW Kaldor","year":"1997","unstructured":"Kaldor SW, Kailsah VJ, Davies JF II, Shetty BV, Fritz JE, Appelt K, Burgess JA, Campanale KM, Chirgadze NY, Clawson DK, Dressman BA, Hatch SD, Khalil DA, Kosa MB, Lubbehusen PP, Muesing MA, Patick AK, Reich SH, Su KS, Tatlock JH (1997) J Med Chem 40:3797","journal-title":"J Med Chem"},{"key":"9475_CR72","doi-asserted-by":"crossref","first-page":"2038","DOI":"10.1002\/jcc.20139","volume":"25","author":"J Mongan","year":"2004","unstructured":"Mongan J, Case DA, McCammon JA (2004) J Comput Chem 25:2038","journal-title":"J Comput Chem"},{"key":"9475_CR73","first-page":"131","volume":"10","author":"E Lefebvre","year":"2008","unstructured":"Lefebvre E, Schiffer CA (2008) AIDS Rev 10:131\u2013142","journal-title":"AIDS Rev"},{"key":"9475_CR74","doi-asserted-by":"crossref","first-page":"5144","DOI":"10.1128\/JVI.02706-06","volume":"81","author":"S Muzammil","year":"2007","unstructured":"Muzammil S, Armstrong AA, Kang LW, Jakalian A, Bonneau PR, Schmelmer V, Amzel LM, Freire E (2007) J Virol 81:5144","journal-title":"J Virol"},{"key":"9475_CR75","doi-asserted-by":"crossref","first-page":"7070","DOI":"10.1016\/j.tet.2007.05.011","volume":"63","author":"E Ioannou","year":"2007","unstructured":"Ioannou E, Hirsch A, Elemes Y (2007) Tetrahedron 63:7070","journal-title":"Tetrahedron"},{"key":"9475_CR76","doi-asserted-by":"crossref","unstructured":"Giordani S, Colomer JF, Cattaruzza F, Alfonsi J, Meneghetti M, Prato M, Bonifazi D, Carbon, (2009) 47:578","DOI":"10.1016\/j.carbon.2008.10.036"},{"key":"9475_CR77","doi-asserted-by":"crossref","unstructured":"Tasis D, Tagmatarchis N, Georgakilas V, Gamboz C, Soranzo MR, Prato M (2003) C. R. Chimie (2003) 6:597","DOI":"10.1016\/S1631-0748(03)00095-X"},{"key":"9475_CR78","doi-asserted-by":"crossref","first-page":"2260","DOI":"10.1016\/j.carbon.2007.06.027","volume":"45","author":"MS Bjelakovic","year":"2007","unstructured":"Bjelakovic MS, Godjevac DM, Milic DR (2007) Carbon 45:2260","journal-title":"Carbon"},{"key":"9475_CR79","doi-asserted-by":"crossref","first-page":"657","DOI":"10.1016\/j.bmcl.2007.11.065","volume":"18","author":"H Tsumoto","year":"2008","unstructured":"Tsumoto H, Takahashi K, Suzuki T, Nakagawa H, Kohda K, Miyata N (2008) Bioorg Med Chem Lett 18:657","journal-title":"Bioorg Med Chem Lett"},{"key":"9475_CR80","doi-asserted-by":"crossref","first-page":"8619","DOI":"10.1016\/j.bmc.2008.08.004","volume":"16","author":"ST Huang","year":"2008","unstructured":"Huang ST, Ho CS, Lin CM, Fang HW, Peng YX (2008) Bioorg Med Chem 16:8619","journal-title":"Bioorg Med Chem"},{"key":"9475_CR81","doi-asserted-by":"crossref","unstructured":"de Freitas RP, Iehl J, Delavaux-Nicot B, Nierengarten JF (2008) Tetrahedron 64:11409","DOI":"10.1016\/j.tet.2008.09.047"},{"key":"9475_CR82","doi-asserted-by":"crossref","first-page":"58","DOI":"10.1002\/anie.200702506","volume":"47","author":"BC Thompson","year":"2008","unstructured":"Thompson BC, Frechet JM (2008) Angew Chem Int Ed 47:58","journal-title":"Angew Chem Int Ed"},{"issue":"6","key":"9475_CR83","doi-asserted-by":"crossref","first-page":"1159","DOI":"10.1021\/jp808234x","volume":"113","author":"O Loboda","year":"2009","unstructured":"Loboda O, Zalesny R, Avramopoulos A, Luis JM, Kirtman B, Tagmatarchis N, Reis H, Papadopoulos MG (2009) J Phys Chem A 113(6):1159","journal-title":"J Phys Chem A"},{"key":"9475_CR84","doi-asserted-by":"crossref","first-page":"373","DOI":"10.1039\/B917825B","volume":"12","author":"R Zalesny","year":"2010","unstructured":"Zalesny R, Loboda O, Iliopoulos K, Chatzikyriakos G, Couris S, Rotas G, Tagmatarchis N, Avramopoulos A, Papadopoulos MG (2010) Phys Chem Chem Phys 12:373","journal-title":"Phys Chem Chem Phys"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-011-9475-4.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s10822-011-9475-4\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-011-9475-4","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,12,8]],"date-time":"2021-12-08T18:17:27Z","timestamp":1638987447000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s10822-011-9475-4"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2011,10]]},"references-count":84,"journal-issue":{"issue":"10","published-print":{"date-parts":[[2011,10]]}},"alternative-id":["9475"],"URL":"https:\/\/doi.org\/10.1007\/s10822-011-9475-4","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"value":"0920-654X","type":"print"},{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2011,10]]}}}