{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,2]],"date-time":"2026-06-02T08:27:54Z","timestamp":1780388874228,"version":"3.54.1"},"reference-count":32,"publisher":"Springer Science and Business Media LLC","issue":"10","license":[{"start":{"date-parts":[[2001,10,1]],"date-time":"2001-10-01T00:00:00Z","timestamp":1001894400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2001,10,1]],"date-time":"2001-10-01T00:00:00Z","timestamp":1001894400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Aided Mol Des"],"published-print":{"date-parts":[[2001,10]]},"DOI":"10.1023\/a:1014309222984","type":"journal-article","created":{"date-parts":[[2002,12,28]],"date-time":"2002-12-28T20:15:16Z","timestamp":1041106516000},"page":"935-960","source":"Crossref","is-referenced-by-count":21,"title":["Functional group placement in protein binding sites: a comparison of GRID and MCSS"],"prefix":"10.1007","volume":"15","author":[{"given":"Ryan","family":"Bitetti-Putzer","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Diane","family":"Joseph-McCarthy","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"James M.","family":"Hogle","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Martin","family":"Karplus","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","reference":[{"key":"385969_CR1","doi-asserted-by":"crossref","first-page":"849","DOI":"10.1021\/jm00145a002","volume":"28","author":"P.J. Goodford","year":"1985","unstructured":"Goodford, P.J., J. Med. Chem., 28 (1985) 849.","journal-title":"J. Med. Chem."},{"key":"385969_CR2","doi-asserted-by":"crossref","first-page":"1083","DOI":"10.1021\/jm00125a025","volume":"32","author":"D.N.A. Boobbyer","year":"1989","unstructured":"Boobbyer, D.N.A., Goodford, P.J., McWhinnie, P.M. and Wade, R.C., J. Med. Chem., 32 (1989) 1083.","journal-title":"J. Med. Chem."},{"key":"385969_CR3","doi-asserted-by":"crossref","first-page":"140","DOI":"10.1021\/jm00053a018","volume":"36","author":"R.C. Wade","year":"1993","unstructured":"Wade, R.C., Clark, K.J. and Goodford, P.J., J. Med. Chem., 36 (1993) 140.","journal-title":"J. Med. Chem."},{"key":"385969_CR4","doi-asserted-by":"crossref","first-page":"148","DOI":"10.1021\/jm00053a019","volume":"36","author":"R.C. Wade","year":"1993","unstructured":"Wade, R.C. and Goodford, P.J., J.Med. Chem., 36 (1993) 148.","journal-title":"J.Med. Chem."},{"key":"385969_CR5","unstructured":"Evensen, E., Joseph-McCarthy, D. and Karplus, M., MCSSv2, Harvard University, 1997."},{"key":"385969_CR6","doi-asserted-by":"crossref","first-page":"29","DOI":"10.1002\/prot.340110104","volume":"11","author":"A. Miranker","year":"1991","unstructured":"Miranker, A. and Karplus, M., Proteins, 11 (1991) 29.","journal-title":"Proteins"},{"key":"385969_CR7","doi-asserted-by":"crossref","first-page":"2142","DOI":"10.1021\/jm00067a013","volume":"36","author":"A. Caflisch","year":"1993","unstructured":"Caflisch, A., Miranker, A. and Karplus, M., J. Med. Chem., 36 (1993) 2142.","journal-title":"J. Med. Chem."},{"key":"385969_CR8","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1007\/BF02174467","volume":"3","author":"A. Caflisch","year":"1995","unstructured":"Caflisch, A. and Karplus, M., Perspectives in Drug Discovery and Design, 3 (1995) 51.","journal-title":"Perspectives in Drug Discovery and Design"},{"key":"385969_CR9","doi-asserted-by":"crossref","first-page":"264","DOI":"10.1002\/prot.340230215","volume":"23","author":"M.J. Jedrzejas","year":"1995","unstructured":"Jedrzejas, M.J., Singh, S., Brouillette, W.J., Air, G.M. and Luo, M., Proteins, 23 (1995) 264.","journal-title":"Proteins"},{"key":"385969_CR10","doi-asserted-by":"crossref","first-page":"388","DOI":"10.1021\/jm950294c","volume":"39","author":"M. von Itzstein","year":"1996","unstructured":"von Itzstein, M., Dyason, J., Oliver, S., White, H., Wu, W., Kok, G. and Pegg, M., J. Med. Chem., 39 (1996) 388.","journal-title":"J. Med. Chem."},{"key":"385969_CR11","doi-asserted-by":"crossref","first-page":"1925","DOI":"10.1021\/jm00111a001","volume":"34","author":"K. Appelt","year":"1991","unstructured":"Appelt, K., Bacquet, R.J., Bartlett, C.A., Booth, C.L.J., Freer, S.T., Fuhry, M.A.M., Gehring, M.R., Herrmann, S.M., Howland, E.F., Jansen, C.A., Reddy, M.R., Reich, S.H., Schoettlin, W.S., Smith, W.W., Varney, M.D., Villafranca, J.E., Ward, R.W., Webber, S., Webber, S.E., Welsh, K.M. and White, J., J. Med. Chem., 34 (1991) 1925.","journal-title":"J. Med. Chem."},{"key":"385969_CR12","unstructured":"Goodford, P.J., GRID User Manual, Edition 16."},{"key":"385969_CR13","doi-asserted-by":"crossref","first-page":"32","DOI":"10.1002\/(SICI)1097-0134(199709)29:1<32::AID-PROT3>3.0.CO;2-H","volume":"29","author":"D. Joseph-McCarthy","year":"1997","unstructured":"Joseph-McCarthy, D., Hogle, J.M. and Karplus, M., Proteins, 29 (1997) 32.","journal-title":"Proteins"},{"key":"385969_CR14","doi-asserted-by":"crossref","first-page":"1358","DOI":"10.1126\/science.2994218","volume":"229","author":"J.M. Hogle","year":"1985","unstructured":"Hogle, J.M., Chow, M. and Filman, D.J., Science, 229 (1985) 1358.","journal-title":"Science"},{"key":"385969_CR15","doi-asserted-by":"crossref","first-page":"1567","DOI":"10.1002\/j.1460-2075.1989.tb03541.x","volume":"8","author":"D.J. Filman","year":"1989","unstructured":"Filman, D.J., Syed, R., Chow, M., Macadam, A.J., Minor, P.D. and Hogle, J.M., EMBO J., 8 (1989) 1567.","journal-title":"EMBO J."},{"key":"385969_CR16","doi-asserted-by":"crossref","first-page":"784","DOI":"10.1016\/S0960-9822(00)00176-7","volume":"4","author":"R.A. Grant","year":"1994","unstructured":"Grant, R.A., Hiremath, C.N., Filman, D.J., Syed, R., Andries, K. and Hogle, J.M., Curr. Biol., 4 (1994) 784.","journal-title":"Curr. Biol."},{"key":"385969_CR17","first-page":"473","volume":"D51","author":"C. Hiremath","year":"1995","unstructured":"Hiremath, C., Grant, R.A., Filman, D.J. and Hogle, J.M., Acta Cryst., D51 (1995) 473.","journal-title":"Acta Cryst."},{"key":"385969_CR18","first-page":"558","volume":"D53","author":"C.N. Hiremath","year":"1997","unstructured":"Hiremath, C.N., Filman, D.J., Grant, R.A. and Hogle, J.M., Acta Cryst., D53 (1997) 558.","journal-title":"Acta Cryst."},{"key":"385969_CR19","doi-asserted-by":"crossref","first-page":"145","DOI":"10.1038\/317145a0","volume":"317","author":"M.G. Rossmann","year":"1985","unstructured":"Rossmann, M.G., Arnold, E., Erickson, J.W., Frankenberger, E.A., Griffith, J.P., Hecht, H.-J., Johnson, Kamer, G., Luo, M., Mosser, A.G., Rueckert, R.R., Sherry, B. and Vriend, G., Nature, 317 (1985) 145.","journal-title":"Nature"},{"key":"385969_CR20","doi-asserted-by":"crossref","first-page":"206","DOI":"10.1006\/jmbi.1993.1137","volume":"230","author":"K.H. Kim","year":"1993","unstructured":"Kim, K.H., Willingmann, P., Gong, Z.X., Kremer, M.J., Chapman, M.S., Minor, I., Oliveira, M.A., Rossmann, M.G., Andries, K., Diana, G.D., Dutko, F.J., McKinlay, M.A. and Pevear, D.C., J. Mol. Biol., 230 (1993) 206.","journal-title":"J. Mol. Biol."},{"key":"385969_CR21","doi-asserted-by":"crossref","first-page":"3304","DOI":"10.1073\/pnas.85.10.3304","volume":"85","author":"J. Badger","year":"1988","unstructured":"Badger, J.; Minor, I., Kremer, M.J., Oliveira, M.A., Smith, T.J., Griffith, J.P., Guerin, D.M.A., Krishnaswamy, S., Luo, M., Rossmann, M.G., McKinlay, M.A., Diana, G.D., Dutko, F.J., Fancher, M., Rueckert, R.R. and Heinz, B.A., Proc. Natl. Acad. Sci. USA, 85 (1988) 3304.","journal-title":"Proc. Natl. Acad. Sci. USA"},{"key":"385969_CR22","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1002\/prot.340060102","volume":"6","author":"J. Badger","year":"1989","unstructured":"Badger, J., Minor, I., Oliveira, M.A., Smith, T.J. and Rossmann, M.G., Proteins, 6 (1989) 1.","journal-title":"Proteins"},{"key":"385969_CR23","doi-asserted-by":"crossref","first-page":"661","DOI":"10.1016\/S1074-5521(96)90134-9","volume":"3","author":"S. Feng","year":"1996","unstructured":"Feng, S., Kapoor, T.M., Shirai, F., Combs, A.P. and Schreiber, S.L., Chem. Biol., 3 (1996) 661.","journal-title":"Chem. Biol."},{"key":"385969_CR24","doi-asserted-by":"crossref","first-page":"3586","DOI":"10.1021\/jp973084f","volume":"102","author":"A.D. MacKerell","year":"1998","unstructured":"MacKerell, A.D., Bashford, D., Bellot, M., Dunbrack, R.L., Evanseck, J.D., Field, M.J., Fischer, S., Gao, J., Guo, H., Ha, S., Joseph-McCarthy, D., Kuchnir, L., Kuczera, K., Lau, F.T.K., Mattos, C., Michnick, S., Ngo, T., Nguyen, D.T., Prodhom, B., Reiher, W.E., Roux, B., Schlenkrich, M., Smith, J.C., Stote, R., Straub, J., Watanabe, M., Wiorkiewicz-Kuczera, J., Yin, D. and Karplus, M., J. Phys. Chem. B, 102 (1998) 3586.","journal-title":"J. Phys. Chem. B"},{"key":"385969_CR25","doi-asserted-by":"crossref","first-page":"458","DOI":"10.1126\/science.235.4787.458","volume":"235","author":"A.T. Br\u00fcnger","year":"1987","unstructured":"Br\u00fcnger, A.T., Kuriyan, J. and Karplus, M., Science, 235 (1987) 458.","journal-title":"Science"},{"key":"385969_CR26","doi-asserted-by":"crossref","first-page":"187","DOI":"10.1002\/jcc.540040211","volume":"4","author":"B.R. Brooks","year":"1983","unstructured":"Brooks, B.R., Bruccoleri, R.E., Olafson, B.D., States, D.J., Swaminathan, S. and Karplus, M., J. Comp. Chem., 4 (1983) 187.","journal-title":"J. Comp. Chem."},{"key":"385969_CR27","doi-asserted-by":"crossref","first-page":"9161","DOI":"10.1021\/ja00181a020","volume":"112","author":"R. Elber","year":"1990","unstructured":"Elber, R. and Karplus, M., J. Am. Chem. Soc., 112 (1990) 9161.","journal-title":"J. Am. Chem. Soc."},{"key":"385969_CR28","doi-asserted-by":"crossref","first-page":"1902","DOI":"10.1063\/1.472061","volume":"105","author":"E. Neria","year":"1996","unstructured":"Neria, E., Fischer, S. and Karplus, M., J. Chem. Phys., 105 (1996) 1902.","journal-title":"J. Chem. Phys."},{"key":"385969_CR29","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":"T.A. Halgren","year":"1996","unstructured":"Halgren, T.A., J. Comput. Chem., 17 (1996) 490.","journal-title":"J. Comput. Chem."},{"key":"385969_CR30","doi-asserted-by":"crossref","first-page":"199","DOI":"10.1002\/prot.340190305","volume":"19","author":"M.B. Eisen","year":"1994","unstructured":"Eisen, M.B., Wiley, D.C., Karplus, M. and Hubbard, R.E., Proteins, 19 (1994) 199.","journal-title":"Proteins"},{"key":"385969_CR31","doi-asserted-by":"crossref","first-page":"472","DOI":"10.1002\/prot.340230403","volume":"23","author":"A. Miranker","year":"1995","unstructured":"Miranker, A. and Karplus, M., Proteins, 23 (1995) 472.","journal-title":"Proteins"},{"key":"385969_CR32","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/S1074-5521(00)00053-3","volume":"8","author":"S.K. Tsang","year":"2001","unstructured":"Tsang, S.K., Cheh, J., Isaacs, L., Joseph-McCarthy, D., Choi, S.K., Pevear, D.C., Whitesides, G.M. and Hogle, J.M., Chem. Biol., 8 (2001) 33.","journal-title":"Chem. Biol."}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1023\/A:1014309222984.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1023\/A:1014309222984\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1023\/A:1014309222984.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,6,6]],"date-time":"2025-06-06T08:46:28Z","timestamp":1749199588000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1023\/A:1014309222984"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2001,10]]},"references-count":32,"journal-issue":{"issue":"10","published-print":{"date-parts":[[2001,10]]}},"alternative-id":["385969"],"URL":"https:\/\/doi.org\/10.1023\/a:1014309222984","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"value":"0920-654X","type":"print"},{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2001,10]]}}}