{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,6]],"date-time":"2026-07-06T16:55:57Z","timestamp":1783356957813,"version":"3.54.6"},"reference-count":38,"publisher":"Springer Science and Business Media LLC","issue":"9-10","license":[{"start":{"date-parts":[[2005,9,1]],"date-time":"2005-09-01T00:00:00Z","timestamp":1125532800000},"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":[[2005,9]]},"DOI":"10.1007\/s10822-005-9007-1","type":"journal-article","created":{"date-parts":[[2005,11,2]],"date-time":"2005-11-02T06:02:21Z","timestamp":1130911341000},"page":"637-650","source":"Crossref","is-referenced-by-count":20,"title":["Reverse engineering chemical structures from molecular descriptors: how many solutions?"],"prefix":"10.1007","volume":"19","author":[{"given":"Jean-Loup","family":"Faulon","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"W. Michael","family":"Brown","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shawn","family":"Martin","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2005,11,3]]},"reference":[{"key":"9007_CR1","doi-asserted-by":"crossref","first-page":"109","DOI":"10.1002\/qsar.19850040303","volume":"4","author":"L.B. Kier","year":"1985","unstructured":"Kier L.B., (1985).Quant. Struct.-Act. Relat. 4: 109","journal-title":"Quant. Struct.-Act. Relat."},{"key":"9007_CR2","doi-asserted-by":"crossref","first-page":"6609","DOI":"10.1021\/ja00856a001","volume":"97","author":"M. Randic","year":"1975","unstructured":"Randic M., (1975) J. Am. Chem. Soc. 97: 6609","journal-title":"J. Am. Chem. Soc."},{"key":"9007_CR3","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1021\/ja01193a005","volume":"69","author":"H. Wiener","year":"1947","unstructured":"Wiener H., (1947) J. Am. Chem. Soc. 69: 17","journal-title":"J. Am. Chem. Soc."},{"key":"9007_CR4","doi-asserted-by":"crossref","first-page":"398","DOI":"10.1021\/ci00018a028","volume":"34","author":"A.T. Balaban","year":"1994","unstructured":"Balaban A.T., (1994) J. Chem. Inf. Comput. Sci. 34: 398","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"9007_CR5","first-page":"463","volume":"16","author":"D. Bonchev","year":"1982","unstructured":"Bonchev D., Trinajstic N., (1982) Int. J. Quantum Chem. 16: 463","journal-title":"Int. J. Quantum Chem."},{"key":"9007_CR6","doi-asserted-by":"crossref","first-page":"669","DOI":"10.1021\/ci980008g","volume":"38","author":"W. Tong","year":"1998","unstructured":"Tong W., Lowis D.R., Perkins R., Chen Y., Welsh W.J., Goddette D.W., Heritage T., Sheehan D.M., (1998) J. Chem. Inf. Comput. Sci. 38: 669","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"9007_CR7","doi-asserted-by":"crossref","first-page":"1112","DOI":"10.1021\/ci020010e","volume":"45","author":"N.S. Zefirov","year":"2002","unstructured":"Zefirov N.S., Palyulin V.A., (2002) J. Chem. Inf. Comput. Sci. 45: 1112","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"9007_CR8","doi-asserted-by":"crossref","first-page":"170","DOI":"10.1021\/ci034207y","volume":"44","author":"A. Bender","year":"2004","unstructured":"Bender A., Mussa H.Y., Glen R.C., Reiling S., (2004) J. Chem. Inf. Comput. Sci. 44: 170","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"9007_CR9","doi-asserted-by":"crossref","first-page":"666","DOI":"10.1021\/ci980335o","volume":"39","author":"D.A. Filimonov","year":"1999","unstructured":"Filimonov D.A., Poroikov V., Borodina Y., Gloriozova T., (1999) J. Chem. Inf. Comput. Sci. 39: 666","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"9007_CR10","doi-asserted-by":"crossref","first-page":"228","DOI":"10.1021\/ci020048r","volume":"43","author":"V.V. Poroikov","year":"2003","unstructured":"Poroikov V.V., Filimonov D.A., Ihlenfeldt W.-D., Gloriozova T.A., Lagunin A.A., Borodina Y.V., Stepanchikova A.V., Nicklaus M.C., (2003) J. Chem. Inf. Comput. Sci. 43: 228","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"9007_CR11","doi-asserted-by":"crossref","first-page":"1204","DOI":"10.1021\/ci00021a031","volume":"34","author":"J.-L. Faulon","year":"1994","unstructured":"Faulon J.-L., (1994) J. Chem. Inf. Comput. Sci. 34: 1204","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"9007_CR12","doi-asserted-by":"crossref","first-page":"707","DOI":"10.1021\/ci020345w","volume":"43","author":"J.L. Faulon","year":"2003","unstructured":"Faulon J.L., Visco D.P. Jr., Pophale R.S., (2003) J. Chem. Inf. Comput. Sci. 43: 707","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"9007_CR13","doi-asserted-by":"crossref","first-page":"427","DOI":"10.1021\/ci0341823","volume":"44","author":"J.-L. Faulon","year":"2004","unstructured":"Faulon J.-L., Collins M.J., Carr R.D., (2004) J. Chem. Inf. Comput. Sci. 44: 427","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"9007_CR14","doi-asserted-by":"crossref","first-page":"263","DOI":"10.1016\/j.jmgm.2003.10.002","volume":"22","author":"C.J. Churchwell","year":"2004","unstructured":"Churchwell C.J., Rintoul M.D., Martin S., Visco D.P., Kotu A., Larson R.S., Sillerud L.O., Brown D.C., Faulon J.-L., (2004) J. Mol. Graph. Model 22: 263","journal-title":"J. Mol. Graph. Model"},{"key":"9007_CR15","doi-asserted-by":"crossref","first-page":"731","DOI":"10.1021\/ci950179a","volume":"36","author":"J.-L. Faulon","year":"1996","unstructured":"Faulon J.-L., (1996) J. Chem. Inf. Comput. Sci. 36: 731","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"9007_CR16","doi-asserted-by":"crossref","first-page":"721","DOI":"10.1021\/ci020346o","volume":"43","author":"J.-L. Faulon","year":"2003","unstructured":"Faulon J.-L., Churchwell C.J., J.D.P.V. Jr., (2003) J. Chem. Inf. Comput. Sci. 43: 721","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"9007_CR17","doi-asserted-by":"crossref","first-page":"310","DOI":"10.1021\/ci00024a021","volume":"35","author":"R.P. Sheridan","year":"1995","unstructured":"Sheridan R.P., Kearsley S.K., (1995) J. Chem. Inf. Comput. Sci. 35: 310","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"9007_CR18","doi-asserted-by":"crossref","first-page":"188","DOI":"10.1021\/ci00024a003","volume":"35","author":"V. Venkatasubramanian","year":"1995","unstructured":"Venkatasubramanian V., Chen K., Caruthers J.M., (1995) J. Chem. Inf. Comput. Sci. 35: 188","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"9007_CR19","doi-asserted-by":"crossref","first-page":"516","DOI":"10.1021\/ci9500703","volume":"36","author":"V. Kvasnicka","year":"1996","unstructured":"Kvasnicka V., Pospichal J., (1996) J. Chem. Inf. Comput. Sci. 36: 516","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"9007_CR20","doi-asserted-by":"crossref","first-page":"598","DOI":"10.1021\/ci00014a012","volume":"33","author":"L.H. Hall","year":"1993","unstructured":"Hall L.H., Dailey R.S., Kier L.B., (1993) J. Chem. Inf. Comput. Sci. 33: 598","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"9007_CR21","doi-asserted-by":"crossref","first-page":"143","DOI":"10.1021\/ci00011a021","volume":"33","author":"L.B. Kier","year":"1993","unstructured":"Kier L.B., Hall L.H., Frazer J.W., (1993) J. Chem. Inf. Comput. Sci. 33: 143","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"9007_CR22","doi-asserted-by":"crossref","first-page":"148","DOI":"10.1021\/ci00011a022","volume":"33","author":"L.B. Kier","year":"1993","unstructured":"Kier L.B., Hall L.H., Frazer J.W., (1993) J. Chem. Inf. Comput. Sci. 33: 148","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"9007_CR23","doi-asserted-by":"crossref","first-page":"630","DOI":"10.1021\/ci00014a017","volume":"33","author":"M.I. Skvortsova","year":"1993","unstructured":"Skvortsova M.I., Baskin I.I., Slovokhotova O.L., Palyulin V.A., Zefirov N.S., (1993) J. Chem. Inf. Comput. Sci. 33: 630","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"9007_CR24","doi-asserted-by":"crossref","first-page":"796","DOI":"10.1021\/ci000321u","volume":"40","author":"J.W. Godden","year":"2000","unstructured":"Godden J.W., Stahura F.L., Bajorath J., (2000) J. Chem. Inf. Comput. Sci. 40: 796","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"9007_CR25","doi-asserted-by":"crossref","unstructured":"Cover, T.M. and Thomas, J.A., Elements of Information Theory. Wiley Series in Telecommunications, ed. Wiley. John Wiley & Sons, Inc., New York, 1991, 542 pp","DOI":"10.1002\/0471200611"},{"key":"9007_CR26","unstructured":"Matlab 7. MathWorks, (2005)"},{"key":"9007_CR27","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1021\/ci0342472","volume":"44","author":"D.M. Hawkins","year":"2004","unstructured":"Hawkins D.M., (2004) J. Chem. Inf. Comput. Sci. 44: 1","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"9007_CR28","unstructured":"Joachims , T., In Scholkopf, B., Burges, C.J.C., Smola, A.J., (Eds.), Advances in Kernel Methods-Support Vector Learning MIT Press Cambridge, MA 169, 1999"},{"key":"9007_CR29","unstructured":"Hart, W.E., SGOPT: A C++ Library of Global Optimization Methods. in IMSL. 1997"},{"key":"9007_CR30","doi-asserted-by":"crossref","first-page":"338","DOI":"10.1021\/ci00008a013","volume":"32","author":"J.-L. Faulon","year":"1992","unstructured":"Faulon J.-L., (1992) J. Chem. Inf. Comput. Sci. 32: 338","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"9007_CR31","unstructured":"PubChem. National Library of Medicine, (2005)"},{"key":"9007_CR32","doi-asserted-by":"crossref","unstructured":"Bicerno, J., Prediction of Polymer Properties. 3rd Edtion. Marcel Dekker, New York, 2002","DOI":"10.1201\/9780203910115"},{"key":"9007_CR33","doi-asserted-by":"crossref","first-page":"2048","DOI":"10.1021\/ci0340916","volume":"43","author":"V.V. Zernov","year":"2003","unstructured":"Zernov V.V., Balakin K.V., Ivaschenko A.A., Savchuk N.P., Pletnev I.V., (2003) J. Chem. Inf. Comput. Sci. 43: 2048","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"9007_CR34","unstructured":"Momma, M. and Bennett, K.P., In SIAM Proceedings Series, Arlington, 2002"},{"key":"9007_CR35","unstructured":"Quang, A.T., Zhang, Q.-L. and Xing, L., In Proceedings of the First International Conference on Machine Learning and Cybernetics, Beijing, 2002"},{"key":"9007_CR36","doi-asserted-by":"crossref","first-page":"1708","DOI":"10.1021\/ci0498719","volume":"44","author":"A. Bender","year":"2004","unstructured":"Bender A., Mussa H.Y., Glen R.C., Reiling S., (2004) J. Chem. Inf. Comput. Sci. 44: 1708","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"9007_CR37","doi-asserted-by":"crossref","first-page":"527","DOI":"10.1021\/ci00025a021","volume":"35","author":"I.I. Baskin","year":"1995","unstructured":"Baskin I.I., Skvortsova M.I., Stankevich I.V., Zefirov N.S., (1995) J. Chem. Inf. Comput. Sci. 35: 527","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"9007_CR38","doi-asserted-by":"crossref","first-page":"211","DOI":"10.1016\/S0166-1280(98)00467-9","volume":"466","author":"M.I. Skvortsova","year":"1999","unstructured":"Skvortsova M.I., Baskin I.I., Skvortsova L.A., Palyulin V.A., Stankevich I.V., Zefirov N.S., (1999) Theochem: J. Mol. Struct. 466: 211\u2013217","journal-title":"Theochem: J. Mol. Struct."}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-005-9007-1.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s10822-005-9007-1\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-005-9007-1","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2019,5,30]],"date-time":"2019-05-30T21:22:52Z","timestamp":1559251372000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s10822-005-9007-1"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2005,9]]},"references-count":38,"journal-issue":{"issue":"9-10","published-print":{"date-parts":[[2005,9]]}},"alternative-id":["9007"],"URL":"https:\/\/doi.org\/10.1007\/s10822-005-9007-1","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"value":"0920-654X","type":"print"},{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2005,9]]}}}