{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,15]],"date-time":"2025-12-15T13:45:02Z","timestamp":1765806302585,"version":"3.41.0"},"reference-count":23,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[1999,1,1]],"date-time":"1999-01-01T00:00:00Z","timestamp":915148800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[1999,1,1]],"date-time":"1999-01-01T00:00:00Z","timestamp":915148800000},"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":[[1999,1]]},"DOI":"10.1023\/a:1008029924865","type":"journal-article","created":{"date-parts":[[2002,12,22]],"date-time":"2002-12-22T12:45:23Z","timestamp":1040561123000},"page":"57-68","source":"Crossref","is-referenced-by-count":10,"title":["A computational model of the nicotinic acetylcholine binding site"],"prefix":"10.1007","volume":"13","author":[{"given":"Enrique","family":"G\u00e1lvez-ruano","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Isabel","family":"Iriepa-Canalda","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Antonio","family":"Morreale","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Kenny B.","family":"Lipkowitz","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","reference":[{"key":"186829_CR1","doi-asserted-by":"crossref","first-page":"793","DOI":"10.1038\/299793a0","volume":"299","author":"M. Noda","year":"1982","unstructured":"Noda, M., Takahushi, H., Tanabe, T., Toyosato, M., Furutani, Y., Hirose, T., Asai, M., Inayama, S., Miyata, T. and Numa, S., Nature, 299 (1982) 793.","journal-title":"Nature"},{"key":"186829_CR2","doi-asserted-by":"crossref","first-page":"251","DOI":"10.1038\/301251a0","volume":"301","author":"M. Noda","year":"1983","unstructured":"Noda, M., Takahushi, H., Tanabe, T., Toyosato, M., Furutani, Y., Hirose, T., Asai, M., Inayama, S., Miyata, T. and Numa, S., Nature, 301 (1983) 251.","journal-title":"Nature"},{"key":"186829_CR3","doi-asserted-by":"crossref","first-page":"528","DOI":"10.1038\/302528a0","volume":"302","author":"M. Noda","year":"1983","unstructured":"Noda, M., Takahushi, H., Tanabe, T., Toyosato, M., Furutani, Y., Hirose, T., Asai, M., Inayama, S., Miyata, T. and Numa, S., Nature, 302 (1983) 528.","journal-title":"Nature"},{"key":"186829_CR4","doi-asserted-by":"crossref","first-page":"432","DOI":"10.1126\/science.1718042","volume":"254","author":"A. V. Maricq","year":"1991","unstructured":"Maricq, A. V., Peterson, A. S., Brake, A. J., Myers, R. M. and Julius, D., Science, 254 (1991) 432.","journal-title":"Science"},{"key":"186829_CR5","doi-asserted-by":"crossref","first-page":"1101","DOI":"10.1006\/jmbi.1993.1107","volume":"229","author":"N. Unwin","year":"1993","unstructured":"Unwin, N., J. Mol. Biol., 229 (1993) 1101.","journal-title":"J. Mol. Biol."},{"key":"186829_CR6","doi-asserted-by":"crossref","first-page":"37","DOI":"10.1038\/373037a0","volume":"373","author":"N. Unwin","year":"1995","unstructured":"Unwin, N., Nature, 373 (1995) 37.","journal-title":"Nature"},{"key":"186829_CR7","doi-asserted-by":"crossref","first-page":"97","DOI":"10.1007\/BF02505755","volume":"136","author":"A. Devillers-Thiery","year":"1993","unstructured":"Devillers-Thiery, A., Galzi, J. L., Eisele, J. L., Bertrand, S., Bertrand, D. and Changeux, J. P., J. Membrane Biol., 136 (1993) 97.","journal-title":"J. Membrane Biol."},{"key":"186829_CR8","doi-asserted-by":"crossref","first-page":"1558","DOI":"10.1126\/science.2274786","volume":"250","author":"D. A. Dougherty","year":"1990","unstructured":"Dougherty, D. A. and Stauffer, D. A., Science, 250 (1990) 1558.","journal-title":"Science"},{"key":"186829_CR9","doi-asserted-by":"crossref","first-page":"127","DOI":"10.1002\/(SICI)1097-4547(19960115)43:2<127::AID-JNR1>3.0.CO;2-I","volume":"43","author":"M.H. Aprison","year":"1996","unstructured":"Aprison, M.H., Galvez-Ruano, E. and Lipkowitz, K. B., J. Neurosci. Res., 43 (1996) 127.","journal-title":"J. Neurosci. Res."},{"key":"186829_CR10","doi-asserted-by":"crossref","first-page":"624","DOI":"10.1038\/nsb0895-624","volume":"2","author":"M. S. P. Sansom","year":"1995","unstructured":"Sansom, M. S. P., Sankararamakrishnan, R. and Kerr, I. D., Nat. Struct. Biol., 2 (1995) 624.","journal-title":"Nat. Struct. Biol."},{"key":"186829_CR11","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. Comput. Chem., 4 (1983) 187.","journal-title":"J. Comput. Chem."},{"key":"186829_CR12","doi-asserted-by":"crossref","first-page":"888","DOI":"10.1002\/jcc.540130714","volume":"13","author":"F. A. Momany","year":"1992","unstructured":"Momany, F. A. and Rhone, R., J. Comput. Chem., 13 (1992) 888.","journal-title":"J. Comput. Chem."},{"key":"186829_CR13","doi-asserted-by":"crossref","first-page":"327","DOI":"10.1016\/0021-9991(77)90098-5","volume":"23","author":"J. P. Ryckaert","year":"1977","unstructured":"Ryckaert, J. P., Ciccoti, G. and Berendsen, H. J. C., J. Comput. Phys., 23 (1977) 327.","journal-title":"J. Comput. Phys."},{"key":"186829_CR14","doi-asserted-by":"crossref","first-page":"335","DOI":"10.1021\/ja00392a016","volume":"103","author":"W. L. Jorgensen","year":"1981","unstructured":"Jorgensen, W. L., J. Am. Chem. Soc., 103 (1981) 335.","journal-title":"J. Am. Chem. Soc."},{"key":"186829_CR15","doi-asserted-by":"crossref","first-page":"1185","DOI":"10.1002\/qua.560170612","volume":"XVII","author":"R. Carbo","year":"1980","unstructured":"Carbo, R., Leyda, L. and Arnau, M., Int. J. Quantum Chem., XVII (1980) 1185.","journal-title":"Int. J. Quantum Chem."},{"key":"186829_CR16","unstructured":"Spartan, Wavefunction Inc."},{"key":"186829_CR17","doi-asserted-by":"crossref","first-page":"4987","DOI":"10.1021\/ja00122a030","volume":"117","author":"A. Vedani","year":"1995","unstructured":"Vedani, A., Zbinden, P., Snyder, J. P. and Greenidge, P. A., J. Am. Chem. Soc., 117 (1995) 4987.","journal-title":"J. Am. Chem. Soc."},{"key":"186829_CR18","unstructured":"The approach by Vedani et al. is integrated into their Yak molecular modeling system and uses an algorithm that is based on the directionality of ligand-receptor interactions. Once anchor points on the ligand have been specified, complementary residues from a database are placed at those sites. Docking and geometry optimization with solvent effects included are repeated until all the functional groups of the ligand are saturated or until spatial requirements forbid further attachment of receptor residues. Mini-and pseudoreceptors are thus created where a minireceptor constitutes an unlinked group of residues and a pseudoreceptor is a linked group of such residues. Their last paper using the minireceptor concept is due to Jansen et al. [19] who constructed a 5-HT1A minireceptor for de novo design purposes."},{"key":"186829_CR19","doi-asserted-by":"crossref","first-page":"812","DOI":"10.1021\/ci960110i","volume":"37","author":"J. M. Jansen","year":"1997","unstructured":"Jansen, J. M., Koehler, K. F., Hedberg, M. H., Johansson, A. M., Hacksell, U., Nordvall, G. and Snyder, J. P., J. Chem. Inf. Comput. Sci., 37 (1997) 812.","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"186829_CR20","doi-asserted-by":"crossref","first-page":"9031","DOI":"10.1073\/pnas.90.19.9031","volume":"90","author":"M. Harel","year":"1993","unstructured":"Harel, M., Schalk, Y., Ehret-Sabbatier, L., Bouet, F., Goeldner, M., Hirth, C., Axelsen, P., Silman, Y. and Sussman, J., Proc. Natl. Acad. Sci. USA, 90 (1993) 9031.","journal-title":"Proc. Natl. Acad. Sci. USA"},{"key":"186829_CR21","doi-asserted-by":"crossref","first-page":"719","DOI":"10.1016\/0006-291X(92)90649-6","volume":"184","author":"Y. Ashani","year":"1992","unstructured":"Ashani, Y., Peggins, J. O. III and Doctor, B. P., Biochem. Biophys. Res. Commun., 184 (1992) 719.","journal-title":"Biochem. Biophys. Res. Commun."},{"key":"186829_CR22","doi-asserted-by":"crossref","first-page":"1278","DOI":"10.1126\/science.1925539","volume":"252","author":"D. K. Wilson","year":"1991","unstructured":"Wilson, D. K., Rudolph, F. B. and Quiocho, F. A., Science, 252 (1991) 1278.","journal-title":"Science"},{"key":"186829_CR23","first-page":"321","volume":"9","author":"M. J. Spark","year":"1982","unstructured":"Spark, M. J., Winkler, D. A. and Andrews, P. R., Int. J. Quant. Chem., Quantum Biol. Symp., 9 (1982) 321.","journal-title":"Int. J. Quant. Chem., Quantum Biol. Symp."}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1023\/A:1008029924865.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1023\/A:1008029924865\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1023\/A:1008029924865.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,6,5]],"date-time":"2025-06-05T11:24:12Z","timestamp":1749122652000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1023\/A:1008029924865"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[1999,1]]},"references-count":23,"journal-issue":{"issue":"1","published-print":{"date-parts":[[1999,1]]}},"alternative-id":["186829"],"URL":"https:\/\/doi.org\/10.1023\/a:1008029924865","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"type":"print","value":"0920-654X"},{"type":"electronic","value":"1573-4951"}],"subject":[],"published":{"date-parts":[[1999,1]]}}}