{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,30]],"date-time":"2025-10-30T11:17:22Z","timestamp":1761823042194},"reference-count":67,"publisher":"Springer Science and Business Media LLC","issue":"2","license":[{"start":{"date-parts":[[2008,1,25]],"date-time":"2008-01-25T00:00:00Z","timestamp":1201219200000},"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":[[2008,2]]},"DOI":"10.1007\/s10822-008-9172-0","type":"journal-article","created":{"date-parts":[[2008,1,24]],"date-time":"2008-01-24T12:08:25Z","timestamp":1201176505000},"page":"91-104","source":"Crossref","is-referenced-by-count":19,"title":["A comprehensive analysis of the thermodynamic events involved in ligand\u2013receptor binding using CoRIA and its variants"],"prefix":"10.1007","volume":"22","author":[{"given":"Jitender","family":"Verma","sequence":"first","affiliation":[]},{"given":"Vijay M.","family":"Khedkar","sequence":"additional","affiliation":[]},{"given":"Arati S.","family":"Prabhu","sequence":"additional","affiliation":[]},{"given":"Santosh A.","family":"Khedkar","sequence":"additional","affiliation":[]},{"given":"Alpeshkumar K.","family":"Malde","sequence":"additional","affiliation":[]},{"given":"Evans C.","family":"Coutinho","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2008,1,25]]},"reference":[{"key":"9172_CR1","doi-asserted-by":"crossref","first-page":"178","DOI":"10.1038\/194178b0","volume":"194","author":"C Hansch","year":"1962","unstructured":"Hansch C, Maloney PP, Fujita T, Muir RM (1962) Nature 194:178","journal-title":"Nature"},{"key":"9172_CR2","doi-asserted-by":"crossref","first-page":"2817","DOI":"10.1021\/ja00901a033","volume":"85","author":"C Hansch","year":"1963","unstructured":"Hansch C, Muir RM, Fujita T, Maloney PP, Geiger F, Streich M (1963) J Am Chem Soc 85:2817","journal-title":"J Am Chem Soc"},{"key":"9172_CR3","doi-asserted-by":"crossref","first-page":"1616","DOI":"10.1021\/ja01062a035","volume":"86","author":"C Hansch","year":"1964","unstructured":"Hansch C, Fujita T (1964) J Am Chem Soc 86:1616","journal-title":"J Am Chem Soc"},{"key":"9172_CR4","doi-asserted-by":"crossref","first-page":"232","DOI":"10.1021\/ar50020a002","volume":"2","author":"CA Hansch","year":"1969","unstructured":"Hansch CA (1969) Acc Chem Res 2:232","journal-title":"Acc Chem Res"},{"key":"9172_CR5","doi-asserted-by":"crossref","first-page":"5959","DOI":"10.1021\/ja00226a005","volume":"110","author":"RD Cramer III","year":"1988","unstructured":"Cramer RD III, Patterson DE, Bunce JD (1988) J Am Chem Soc 110:5959","journal-title":"J Am Chem Soc"},{"key":"9172_CR6","doi-asserted-by":"crossref","first-page":"3639","DOI":"10.1021\/jm00047a021","volume":"37","author":"JS Tokarski","year":"1994","unstructured":"Tokarski JS, Hopfinger AJ (1994) J Med Chem 37:3639","journal-title":"J Med Chem"},{"key":"9172_CR7","doi-asserted-by":"crossref","first-page":"4130","DOI":"10.1021\/jm00050a010","volume":"37","author":"G Klebe","year":"1994","unstructured":"Klebe G, Abraham U, Mietzner T (1994) J Med Chem 37:4130","journal-title":"J Med Chem"},{"key":"9172_CR8","doi-asserted-by":"crossref","first-page":"665","DOI":"10.1007\/BF02460044","volume":"45","author":"TF Havel","year":"1983","unstructured":"Havel TF, Kuntz ID, Crippen GM (1983) Bull Math Biol 45:665","journal-title":"Bull Math Biol"},{"key":"9172_CR9","doi-asserted-by":"crossref","first-page":"1396","DOI":"10.1021\/jm00402a025","volume":"31","author":"AM Doweyko","year":"1988","unstructured":"Doweyko AM (1988) J Med Chem 31:1396","journal-title":"J Med Chem"},{"key":"9172_CR10","doi-asserted-by":"crossref","first-page":"2527","DOI":"10.1021\/jm00042a006","volume":"37","author":"DE Walters","year":"1994","unstructured":"Walters DE, Hinds RM (1994) J Med Chem 37:2527","journal-title":"J Med Chem"},{"key":"9172_CR11","doi-asserted-by":"crossref","first-page":"2315","DOI":"10.1021\/jm00041a010","volume":"37","author":"AN Jain","year":"1994","unstructured":"Jain AN, Koile K, Chapman D (1994) J Med Chem 37:2315","journal-title":"J Med Chem"},{"key":"9172_CR12","doi-asserted-by":"crossref","first-page":"10509","DOI":"10.1021\/ja9718937","volume":"119","author":"A Hopfinger","year":"1997","unstructured":"Hopfinger A, Wang S, Tokarski J, Baiqiang J, Albuquerque M, Madhav P, Duraiswami C (1997) J Am Chem Soc 119:10509","journal-title":"J Am Chem Soc"},{"key":"9172_CR13","doi-asserted-by":"crossref","first-page":"105","DOI":"10.1007\/978-3-0348-8385-6_4","volume":"55","author":"A Vedani","year":"2000","unstructured":"Vedani A, Dobler M, Prog Drug Res (2000) 55:105","journal-title":"Prog Drug Res"},{"key":"9172_CR14","doi-asserted-by":"crossref","first-page":"2139","DOI":"10.1021\/jm011005p","volume":"45","author":"A Vedani","year":"2002","unstructured":"Vedani A, Dobler M (2002) J Med Chem 45:2139","journal-title":"J Med Chem"},{"key":"9172_CR15","doi-asserted-by":"crossref","first-page":"3700","DOI":"10.1021\/jm050185q","volume":"48","author":"A Vedani","year":"2005","unstructured":"Vedani A, Dobler M, Lill MA (2005) J Med Chem 48:3700","journal-title":"J Med Chem"},{"key":"9172_CR16","doi-asserted-by":"crossref","first-page":"792","DOI":"10.1021\/ci970006g","volume":"37","author":"JS Tokarski","year":"1997","unstructured":"Tokarski JS, Hopfinger AJ (1997) J Chem Inf Comput Sci 37:792","journal-title":"J Chem Inf Comput Sci"},{"key":"9172_CR17","doi-asserted-by":"crossref","first-page":"2681","DOI":"10.1021\/jm00014a020","volume":"38","author":"AR Ortiz","year":"1995","unstructured":"Ortiz AR, Pisabarro TM, Gago F, Wade RC (1995) J Med Chem 38:2681","journal-title":"J Med Chem"},{"key":"9172_CR18","doi-asserted-by":"crossref","first-page":"4153","DOI":"10.1021\/jm020808p","volume":"45","author":"H Gohlke","year":"2002","unstructured":"Gohlke H, Klebe G (2002) J Med Chem 45:4153","journal-title":"J Med Chem"},{"key":"9172_CR19","doi-asserted-by":"crossref","first-page":"343","DOI":"10.1007\/s10822-006-9051-5","volume":"20","author":"PA Datar","year":"2006","unstructured":"Datar PA, Khedkar SA, Malde AK, Coutinho EC (2006) J Comput Aided Mol Des 20:343","journal-title":"J Comput Aided Mol Des"},{"key":"9172_CR20","doi-asserted-by":"crossref","first-page":"1839","DOI":"10.1021\/ci600568u","volume":"47","author":"SA Khedkar","year":"2007","unstructured":"Khedkar SA, Malde AK, Coutinho EC (2007) J Chem Inf Model 47:1839","journal-title":"J Chem Inf Model"},{"key":"9172_CR21","doi-asserted-by":"crossref","first-page":"3547","DOI":"10.1016\/S0040-4020(01)90214-5","volume":"49","author":"GR Marshall","year":"1993","unstructured":"Marshall GR (1993) Tetrahedron 49:3547","journal-title":"Tetrahedron"},{"key":"9172_CR22","doi-asserted-by":"crossref","first-page":"3572","DOI":"10.1021\/jm010021j","volume":"44","author":"IA Doytchinova","year":"2001","unstructured":"Doytchinova IA, Flower DR (2001) J Med Chem 44:3572","journal-title":"J Med Chem"},{"key":"9172_CR23","doi-asserted-by":"crossref","first-page":"535","DOI":"10.1023\/A:1021917203966","volume":"16","author":"IA Doytchinova","year":"2002","unstructured":"Doytchinova IA, Flower DR (2002) J Comput Aided Mol Des 16:535","journal-title":"J Comput Aided Mol Des"},{"key":"9172_CR24","doi-asserted-by":"crossref","first-page":"157","DOI":"10.1016\/0022-5193(66)90112-3","volume":"12","author":"PH Sneath","year":"1966","unstructured":"Sneath PH (1966) J Theor Biol 12:157","journal-title":"J Theor Biol"},{"key":"9172_CR25","doi-asserted-by":"crossref","first-page":"23","DOI":"10.1007\/BF01025492","volume":"4","author":"A Kidera","year":"1985","unstructured":"Kidera A, Konishi Y, Oka M, Ooi T, Scheraga HA (1985) J Prot Chem 4:23","journal-title":"J Prot Chem"},{"key":"9172_CR26","doi-asserted-by":"crossref","first-page":"1126","DOI":"10.1021\/jm00390a003","volume":"30","author":"S Hellberg","year":"1987","unstructured":"Hellberg S, Sjostrom M, Skagerberg B, Wold S (1987) J Med Chem 30:1126","journal-title":"J Med Chem"},{"key":"9172_CR27","doi-asserted-by":"crossref","first-page":"2705","DOI":"10.1021\/jm00014a022","volume":"38","author":"ER Collantes","year":"1995","unstructured":"Collantes ER, Dunn WJ (1995) J Med Chem 38:2705","journal-title":"J Med Chem"},{"key":"9172_CR28","doi-asserted-by":"crossref","first-page":"525","DOI":"10.1021\/ci980211b","volume":"39","author":"A Zaliani","year":"1999","unstructured":"Zaliani A, Gancia E (1999) J Chem Inf Comput Sci 39:525","journal-title":"J Chem Inf Comput Sci"},{"key":"9172_CR29","doi-asserted-by":"crossref","first-page":"189","DOI":"10.1002\/qsar.200530184","volume":"26","author":"RRS Pissurlenkar","year":"2007","unstructured":"Pissurlenkar RRS, Malde AK, Khedkar SA, Coutinho EC (2007) QSAR Comb Sci 26:189","journal-title":"QSAR Comb Sci"},{"key":"9172_CR30","doi-asserted-by":"crossref","first-page":"7495","DOI":"10.4049\/jimmunol.172.12.7495","volume":"172","author":"IA Doytchinova","year":"2004","unstructured":"Doytchinova IA, Walshe VA, Jones NA, Gloster SE, Borrow P, Flower DR (2004) J Immunol 172:7495","journal-title":"J Immunol"},{"key":"9172_CR31","doi-asserted-by":"crossref","first-page":"1415","DOI":"10.1021\/ci049667l","volume":"45","author":"CK Hattotuwagama","year":"2005","unstructured":"Hattotuwagama CK, Doytchinova IA, Flower DR (2005) J Chem Inf Mod 45:1415","journal-title":"J Chem Inf Mod"},{"key":"9172_CR32","doi-asserted-by":"crossref","first-page":"3274","DOI":"10.1039\/b409656h","volume":"2","author":"CK Hattotuwagama","year":"2004","unstructured":"Hattotuwagama CK, Guan P, Doytchinova IA, Flower DR (2004) Org Biomolec Chem 2:3274","journal-title":"Org Biomolec Chem"},{"key":"9172_CR33","doi-asserted-by":"crossref","first-page":"195","DOI":"10.1016\/S1093-3263(03)00160-8","volume":"22","author":"CK Hattotuwagama","year":"2004","unstructured":"Hattotuwagama CK, Guan P, Doytchinova IA, Zygouri C, Flower DR (2004) J Mol Graph Model 22:195","journal-title":"J Mol Graph Model"},{"key":"9172_CR34","doi-asserted-by":"crossref","first-page":"5","DOI":"10.1186\/1472-6807-6-5","volume":"6","author":"MN Davies","year":"2006","unstructured":"Davies MN, Hattotuwagama CK, Moss DS, Drew MGB, Flower DR (2006) BMC Structural Biology 6:5","journal-title":"BMC Structural Biology"},{"key":"9172_CR35","doi-asserted-by":"crossref","first-page":"7418","DOI":"10.1021\/jm0505258","volume":"48","author":"P Guan","year":"2005","unstructured":"Guan P, Doytchinova IA, Walshe VA, Borrow P, Flower DR (2005) J Med Chem 48:7418","journal-title":"J Med Chem"},{"key":"9172_CR36","doi-asserted-by":"crossref","first-page":"234","DOI":"10.1021\/ci600318z","volume":"47","author":"IA Doytchinova","year":"2007","unstructured":"Doytchinova IA, Flower DR (2007) J Chem Inf Model 47:234","journal-title":"J Chem Inf Model"},{"key":"9172_CR37","doi-asserted-by":"crossref","first-page":"505","DOI":"10.1002\/prot.10154","volume":"48","author":"IA Doytchinova","year":"2002","unstructured":"Doytchinova IA, Flower DR (2002) Proteins 48:505","journal-title":"Proteins"},{"key":"9172_CR38","doi-asserted-by":"crossref","first-page":"203","DOI":"10.1007\/s10822-005-3993-x","volume":"19","author":"IA Doytchinova","year":"2005","unstructured":"Doytchinova IA, Walshe V, Borrow P, Flower DR (2005) J Comput Aided Mol Des 19:203","journal-title":"J Comput Aided Mol Des"},{"key":"9172_CR39","doi-asserted-by":"crossref","first-page":"929","DOI":"10.1016\/0092-8674(93)90472-3","volume":"74","author":"J Ruppert","year":"1993","unstructured":"Ruppert J, Sidney J, Celis E, Kubo RT, Grey HM, Sette A (1993) Cell 74:929","journal-title":"Cell"},{"key":"9172_CR40","doi-asserted-by":"crossref","first-page":"813","DOI":"10.1016\/0161-5890(94)90019-1","volume":"31","author":"A Sette","year":"1994","unstructured":"Sette A, Sidney J, del Guercio M-F, Southwood S, Ruppert J, Dalberg C, Grey HM, Kubo RT (1994) Mol Immunol 31:813","journal-title":"Mol Immunol"},{"key":"9172_CR41","unstructured":"Cerius2, version 4.6 (1998) Accelrys Inc., San Diego, CA, USA"},{"key":"9172_CR42","unstructured":"InsightII, version 2005L (2005) Accelrys Inc., San Diego, CA, USA"},{"key":"9172_CR43","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1093\/nar\/28.1.235","volume":"28","author":"HM Berman","year":"2000","unstructured":"Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE (2000) Nucleic Acids Res 28:235","journal-title":"Nucleic Acids Res"},{"key":"9172_CR44","doi-asserted-by":"crossref","first-page":"162","DOI":"10.1002\/jcc.540150207","volume":"15","author":"JR Maple","year":"1994","unstructured":"Maple JR, Hwang M-J, Stockfisch TP, Dinur U, Waldman M, Ewig CS, Hagler AT (1994) J Comput Chem 15:162","journal-title":"J Comput Chem"},{"key":"9172_CR45","doi-asserted-by":"crossref","first-page":"545","DOI":"10.1007\/BF00135313","volume":"5","author":"GE Kellogg","year":"1991","unstructured":"Kellogg GE, Semus SF, Abraham DJ (1991) J Comput Aided Mol Des 5:545","journal-title":"J Comput Aided Mol Des"},{"key":"9172_CR46","unstructured":"Sybyl, version 7.1 (2005) Tripos Associates Inc., 1699 S Hanley Rd., St. Louis, MO 631444, USA"},{"key":"9172_CR47","unstructured":"Murcko MA, Stouten PFW (1997) In: Charifson PS (ed) Practical application of computer-aided drug design, Marcel Dekker Inc., New York, USA, p 355"},{"key":"9172_CR48","unstructured":"Quasar, version 5.0 (2005) Biographics laboratory 3R, Basel, Switzerland"},{"key":"9172_CR49","doi-asserted-by":"crossref","first-page":"6127","DOI":"10.1021\/ja00172a038","volume":"112","author":"WC Still","year":"1990","unstructured":"Still WC, Tempczyk A, Hawley RC, Hendrickson T (1990) J Am Chem Soc 112:6127","journal-title":"J Am Chem Soc"},{"key":"9172_CR50","doi-asserted-by":"crossref","first-page":"10690","DOI":"10.1021\/ja00053a002","volume":"114","author":"MS Searle","year":"1992","unstructured":"Searle MS, Williams DH (1992) J Am Chem Soc 114:10690","journal-title":"J Am Chem Soc"},{"key":"9172_CR51","doi-asserted-by":"crossref","first-page":"854","DOI":"10.1021\/ci00020a020","volume":"34","author":"D Rogers","year":"1994","unstructured":"Rogers D, Hopfinger AJ (1994) J Chem Inf Comput Sci 34:854","journal-title":"J Chem Inf Comput Sci"},{"key":"9172_CR52","unstructured":"Wold S, Johansson E, Cocchi M (1993) In: Kubinyi H (ed) 3D QSAR in drug design: theory, methods and applications, ESCOM Science Publishers, Leiden, p 523"},{"key":"9172_CR53","doi-asserted-by":"crossref","first-page":"18","DOI":"10.1002\/qsar.19880070105","volume":"7","author":"D Richard","year":"1988","unstructured":"Richard D, Cramer RD III, Bunce JD, Patterson DE, Frank IE (1988) Quant Struct-Act Relat 7:18","journal-title":"Quant Struct-Act Relat"},{"key":"9172_CR54","doi-asserted-by":"crossref","first-page":"587","DOI":"10.1146\/annurev.iy.13.040195.003103","volume":"13","author":"DR Madden","year":"1995","unstructured":"Madden DR (1995) Annu Rev Immunol 13:587","journal-title":"Annu Rev Immunol"},{"key":"9172_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","journal-title":"Cell"},{"key":"9172_CR56","doi-asserted-by":"crossref","first-page":"290","DOI":"10.1038\/351290a0","volume":"351","author":"K Falk","year":"1991","unstructured":"Falk K, Ro\u00a8tzschke O, Stefanovic S, Jung G, Rammensee H-G (1991) Nature 351:290","journal-title":"Nature"},{"key":"9172_CR57","unstructured":"Holtje H-D, Sippl W, Rognan D, Folkers G (2003) In: Holtje H-D, Folkers G (eds) Molecular modeling\u2014basic principles and applications, WILEY\u2014VCH GmbH & Co. KGaA, Weinheim, p 179"},{"key":"9172_CR58","doi-asserted-by":"crossref","first-page":"4954","DOI":"10.1021\/bi034077m","volume":"42","author":"AK Binz","year":"2003","unstructured":"Binz AK, Rodriguez RC, Biddison WE, Baker BM (2003) Biochemistry 42:4954","journal-title":"Biochemistry"},{"key":"9172_CR59","doi-asserted-by":"crossref","first-page":"795","DOI":"10.1038\/nsb0901-795","volume":"8","author":"JS Marvin","year":"2001","unstructured":"Marvin JS, Hellinga HW (2001) Nat Struct Biol 8:795","journal-title":"Nat Struct Biol"},{"key":"9172_CR60","doi-asserted-by":"crossref","first-page":"765","DOI":"10.1110\/ps.041093405","volume":"14","author":"P Oelschlaeger","year":"2005","unstructured":"Oelschlaeger P, Mayo SL, Pleiss J (2005) Protein Sci 14:765","journal-title":"Protein Sci"},{"key":"9172_CR61","doi-asserted-by":"crossref","first-page":"25","DOI":"10.1186\/1471-2105-3-25","volume":"3","author":"P D\u00f6nnes","year":"2002","unstructured":"D\u00f6nnes P, Elofsson A (2002) BMC Bioinformatics 3:25","journal-title":"BMC Bioinformatics"},{"key":"9172_CR62","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/S0198-8859(97)00210-3","volume":"58","author":"Y Altuvia","year":"1997","unstructured":"Altuvia Y, Sette A, Sidney J, Southwood S, Margalit H (1997) Hum Immunol 58:1","journal-title":"Hum Immunol"},{"key":"9172_CR63","first-page":"63","volume":"2","author":"P Guan","year":"2003","unstructured":"Guan P, Doytchinova IA, Zygouri C, Flower DR (2003) Appl Bioinformatics 2:63","journal-title":"Appl Bioinformatics"},{"key":"9172_CR64","doi-asserted-by":"crossref","first-page":"3621","DOI":"10.1093\/nar\/gkg510","volume":"31","author":"P Guan","year":"2003","unstructured":"Guan P, Doytchinova IA, Zygouri C, Flower DR (2003) Nucleic Acids Res 31:3621","journal-title":"Nucleic Acids Res"},{"key":"9172_CR65","doi-asserted-by":"crossref","first-page":"W172","DOI":"10.1093\/nar\/gki452","volume":"33","author":"GL Zhang","year":"2005","unstructured":"Zhang GL, Khan AM, Srinivasan KN, August JT, Brusic V (2005) Nucleic Acids Res 33:W172","journal-title":"Nucleic Acids Res"},{"key":"9172_CR66","doi-asserted-by":"crossref","first-page":"665","DOI":"10.1093\/bioinformatics\/btg055","volume":"19","author":"M Bhasin","year":"2003","unstructured":"Bhasin M, Singh H, Raghava GPS (2003) Bioinformatics 19:665","journal-title":"Bioinformatics"},{"key":"9172_CR67","doi-asserted-by":"crossref","first-page":"378","DOI":"10.1034\/j.1399-0039.2003.00112.x","volume":"62","author":"S Buus","year":"2003","unstructured":"Buus S, Lauemoller SL, Worning P, Kesmir C, Frimurer T, Corbet S, Fomsgaard A, Hilden J, Holm A, Brunak S (2003) Tissue Antigens 62:378","journal-title":"Tissue Antigens"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-008-9172-0.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s10822-008-9172-0\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-008-9172-0","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2019,5,30]],"date-time":"2019-05-30T21:22:57Z","timestamp":1559251377000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s10822-008-9172-0"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2008,1,25]]},"references-count":67,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2008,2]]}},"alternative-id":["9172"],"URL":"https:\/\/doi.org\/10.1007\/s10822-008-9172-0","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"value":"0920-654X","type":"print"},{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2008,1,25]]}}}