{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,9,8]],"date-time":"2024-09-08T11:46:14Z","timestamp":1725795974447},"publisher-location":"Cham","reference-count":28,"publisher":"Springer International Publishing","isbn-type":[{"type":"print","value":"9783319081700"},{"type":"electronic","value":"9783319081717"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2014]]},"DOI":"10.1007\/978-3-319-08171-7_26","type":"book-chapter","created":{"date-parts":[[2014,6,23]],"date-time":"2014-06-23T08:41:09Z","timestamp":1403512869000},"page":"289-300","source":"Crossref","is-referenced-by-count":1,"title":["2D Pharmacophore Query Generation"],"prefix":"10.1007","author":[{"given":"David","family":"Hoksza","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Petr","family":"\u0160koda","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","reference":[{"unstructured":"RDKit, \n                    \n                      http:\/\/www.rdkit.org\/\n                    \n                    \n                   (accessed: April 15, 2014)","key":"26_CR1"},{"issue":"1","key":"26_CR2","doi-asserted-by":"crossref","first-page":"26","DOI":"10.1021\/ci990070t","volume":"42","author":"K. Baumann","year":"2002","unstructured":"Baumann, K.: An alignment-independent versatile structure descriptor for qsar and qspr based on the distribution of molecular features. Journal of Chemical Information and Computer Sciences\u00a042(1), 26\u201335 (2002)","journal-title":"Journal of Chemical Information and Computer Sciences"},{"issue":"1","key":"26_CR3","doi-asserted-by":"publisher","first-page":"133","DOI":"10.1208\/s12248-012-9322-0","volume":"14","author":"T. Cheng","year":"2012","unstructured":"Cheng, T., Li, Q., Zhou, Z., Wang, Y., Bryant, S.H.: Structure-based virtual screening for drug discovery: a problem-centric review. AAPS J.\u00a014(1), 133\u2013141 (2012)","journal-title":"AAPS J."},{"doi-asserted-by":"crossref","unstructured":"Ehrlich, P.: \u00dcber den jetzigen Stand der Chemotherapie. Verlag der Chemiker-Zeitung Otto v. Halem (1908)","key":"26_CR4","DOI":"10.1002\/cber.19090420105"},{"issue":"13","key":"26_CR5","doi-asserted-by":"publisher","first-page":"4891","DOI":"10.1021\/jm100488w","volume":"53","author":"R.S. Ferreira","year":"2010","unstructured":"Ferreira, R.S., Simeonov, A., Jadhav, A., Eidam, O., Mott, B.T., Keiser, M.J., McKerrow, J.H., Maloney, D.J., Irwin, J.J., Shoichet, B.K.: Complementarity between a docking and a high-throughput screen in discovering new cruzain inhibitors. J. Med. Chem.\u00a053(13), 4891\u20134905 (2010)","journal-title":"J. Med. Chem."},{"issue":"1","key":"26_CR6","doi-asserted-by":"publisher","first-page":"87","DOI":"10.2307\/2340521","volume":"85","author":"R.A. Fisher","year":"1922","unstructured":"Fisher, R.A.: On the Interpretation of 2 from Contingency Tables, and the Calculation of P. Journal of the Royal Statistical Society\u00a085(1), 87\u201394 (1922)","journal-title":"Journal of the Royal Statistical Society"},{"doi-asserted-by":"crossref","unstructured":"Gaulton, A., Bellis, L.J., Bento, A.P., Chambers, J., Davies, M., Hersey, A., Light, Y., McGlinchey, S., Michalovich, D., Al-Lazikani, B., Overington, J.P.: ChEMBL: a large-scale bioactivity database for drug discovery. Nucleic Acids Research\u00a040(D1), D1100\u2013D1107 (2011)","key":"26_CR7","DOI":"10.1093\/nar\/gkr777"},{"issue":"1","key":"26_CR8","doi-asserted-by":"publisher","first-page":"33","DOI":"10.1111\/cbdd.12054","volume":"81","author":"K. Heikamp","year":"2013","unstructured":"Heikamp, K., Bajorath, J.: The future of virtual compound screening. Chem. Biol. Drug Des.\u00a081(1), 33\u201340 (2013)","journal-title":"Chem. Biol. Drug Des."},{"issue":"3","key":"26_CR9","doi-asserted-by":"crossref","first-page":"1177","DOI":"10.1021\/ci034231b","volume":"44","author":"J. Hert","year":"2004","unstructured":"Hert, J., Willett, P., Wilton, D.J., Acklin, P., Azzaoui, K., Jacoby, E., Schuffenhauer, A.: Comparison of fingerprint-based methods for virtual screening using multiple bioactive reference structures. Journal of Chemical Information and Computer Sciences\u00a044(3), 1177\u20131185 (2004)","journal-title":"Journal of Chemical Information and Computer Sciences"},{"key":"26_CR10","doi-asserted-by":"publisher","first-page":"3256","DOI":"10.1039\/b409865j","volume":"2","author":"J. Hert","year":"2004","unstructured":"Hert, J., Willett, P., Wilton, D.J., Acklin, P., Azzaoui, K., Jacoby, E., Schuffenhauer, A.: Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures. Org. Biomol. Chem.\u00a02, 3256\u20133266 (2004)","journal-title":"Org. Biomol. Chem."},{"key":"26_CR11","doi-asserted-by":"publisher","first-page":"261","DOI":"10.1007\/978-1-60761-839-3_11","volume":"672","author":"D. Horvath","year":"2011","unstructured":"Horvath, D.: Pharmacophore-based virtual screening. Methods Mol. Biol.\u00a0672, 261\u2013298 (2011)","journal-title":"Methods Mol. Biol."},{"unstructured":"Chemical Computing Group Inc.: Molecular Operating Environment (MOE), 2013.08 (2013)","key":"26_CR12"},{"issue":"7","key":"26_CR13","doi-asserted-by":"publisher","first-page":"1757","DOI":"10.1021\/ci3001277","volume":"52","author":"J.J. Irwin","year":"2012","unstructured":"Irwin, J.J., Sterling, T., Mysinger, M.M., Bolstad, E.S., Coleman, R.G.: ZINC: A Free Tool to Discover Chemistry for Biology. J. Chem. Inf. Model.\u00a052(7), 1757\u20131768 (2012)","journal-title":"J. Chem. Inf. Model."},{"unstructured":"Johnson, M.A., Maggiora, G.M.: Concepts and Applications of Molecular Similarity. Wiley-Interscience (1990)","key":"26_CR14"},{"issue":"5034","key":"26_CR15","doi-asserted-by":"publisher","first-page":"954","DOI":"10.1126\/science.1719636","volume":"254","author":"W.L. Jorgensen","year":"1991","unstructured":"Jorgensen, W.L.: Rusting of the lock and key model for protein-ligand binding. Science\u00a0254(5034), 954\u2013955 (1991)","journal-title":"Science"},{"issue":"8","key":"26_CR16","doi-asserted-by":"publisher","first-page":"1057","DOI":"10.4155\/fmc.11.63","volume":"3","author":"C. Liao","year":"2011","unstructured":"Liao, C., Sitzmann, M., Pugliese, A., Nicklaus, M.C.: Software and resources for computational medicinal chemistry. Future Med. Chem.\u00a03(8), 1057\u20131085 (2011)","journal-title":"Future Med. Chem."},{"issue":"3","key":"26_CR17","doi-asserted-by":"crossref","first-page":"443","DOI":"10.1021\/ci960151e","volume":"37","author":"M.J. McGregor","year":"1997","unstructured":"McGregor, M.J., Pallai, P.V.: Clustering of large databases of compounds: using the mdl keys as structural descriptors. Journal of Chemical Information and Computer Sciences\u00a037(3), 443\u2013448 (1997)","journal-title":"Journal of Chemical Information and Computer Sciences"},{"unstructured":"R Development Core Team. R: A Language and Environment for Statistical Computing. R Foundation for Statistical Computing, Vienna, Austria (2008) ISBN 3-900051-07-0","key":"26_CR18"},{"issue":"9-10","key":"26_CR19","doi-asserted-by":"publisher","first-page":"372","DOI":"10.1016\/j.drudis.2011.02.011","volume":"16","author":"P. Ripphausen","year":"2011","unstructured":"Ripphausen, P., Nisius, B., Bajorath, J.: State-of-the-art in ligand-based virtual screening. Drug Discov. Today\u00a016(9-10), 372\u2013376 (2011)","journal-title":"Drug Discov. Today"},{"issue":"24","key":"26_CR20","doi-asserted-by":"publisher","first-page":"8461","DOI":"10.1021\/jm101020z","volume":"53","author":"P. Ripphausen","year":"2010","unstructured":"Ripphausen, P., Nisius, B., Peltason, L., Bajorath, J.: Quo Vadis, Virtual Screening? A Comprehensive Survey of Prospective Applications. Journal of Medicinal Chemistry\u00a053(24), 8461\u20138467 (2010)","journal-title":"Journal of Medicinal Chemistry"},{"issue":"5","key":"26_CR21","doi-asserted-by":"publisher","first-page":"603","DOI":"10.4155\/fmc.12.18","volume":"4","author":"P. Ripphausen","year":"2012","unstructured":"Ripphausen, P., Stumpfe, D., Bajorath, J.: Analysis of structure-based virtual screening studies and characterization of identified active compounds. Future Med. Chem.\u00a04(5), 603\u2013613 (2012)","journal-title":"Future Med. Chem."},{"issue":"2","key":"26_CR22","doi-asserted-by":"publisher","first-page":"169","DOI":"10.1021\/ci8002649","volume":"49","author":"S.G. Rohrer","year":"2009","unstructured":"Rohrer, S.G., Baumann, K.: Maximum unbiased validation (muv) data sets for virtual screening based on pubchem bioactivity data. Journal of Chemical Information and Modeling\u00a049(2), 169\u2013184 (2009)","journal-title":"Journal of Chemical Information and Modeling"},{"issue":"19","key":"26_CR23","doi-asserted-by":"publisher","first-page":"2894","DOI":"10.1002\/(SICI)1521-3773(19991004)38:19<2894::AID-ANIE2894>3.0.CO;2-F","volume":"38","author":"G. Schneider","year":"1999","unstructured":"Schneider, G., Neidhart, W., Giller, T., Schmid, G.: Scaffold-hopping by topological pharmacophore search: A contribution to virtual screening. Angewandte Chemie International Edition\u00a038(19), 2894\u20132896 (1999)","journal-title":"Angewandte Chemie International Edition"},{"issue":"10","key":"26_CR24","doi-asserted-by":"publisher","first-page":"1018","DOI":"10.2174\/092986708784049630","volume":"15","author":"H. Sun","year":"2008","unstructured":"Sun, H.: Pharmacophore-Based Virtual Screening. Current Medicinal Chemistry\u00a015(10), 1018\u20131024 (2008)","journal-title":"Current Medicinal Chemistry"},{"issue":"1","key":"26_CR25","doi-asserted-by":"publisher","first-page":"29","DOI":"10.1016\/j.chembiol.2011.12.007","volume":"19","author":"O. Taboureau","year":"2012","unstructured":"Taboureau, O., Baell, J.B., Fernandez-Recio, J., Villoutreix, B.O.: Established and emerging trends in computational drug discovery in the structural genomics era. Chem. Biol.\u00a019(1), 29\u201341 (2012)","journal-title":"Chem. Biol."},{"unstructured":"Tanimoto, T.: IBM Internal Report 17th November (1957)","key":"26_CR26"},{"issue":"20","key":"26_CR27","doi-asserted-by":"publisher","first-page":"8073","DOI":"10.1021\/jm4011302","volume":"56","author":"L.R. Vidler","year":"2013","unstructured":"Vidler, L.R., Filippakopoulos, P., Fedorov, O., Picaud, S., Martin, S., Tomsett, M., Woodward, H., Brown, N., Knapp, S., Hoelder, S.: Discovery of novel small-molecule inhibitors of BRD4 using structure-based virtual screening. J. Med. Chem.\u00a056(20), 8073\u20138088 (2013)","journal-title":"J. Med. Chem."},{"doi-asserted-by":"crossref","unstructured":"Wang, Y., Xiao, J., Suzek, T.O., Zhang, J., Wang, J., Bryant, S.H.: Pubchem: a public information system for analyzing bioactivities of small molecules. Nucleic Acids Research\u00a037(Web-Server-Issue), 623\u2013633 (2009)","key":"26_CR28","DOI":"10.1093\/nar\/gkp456"}],"container-title":["Lecture Notes in Computer Science","Bioinformatics Research and Applications"],"original-title":[],"link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/978-3-319-08171-7_26","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2019,5,27]],"date-time":"2019-05-27T00:21:32Z","timestamp":1558916492000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/978-3-319-08171-7_26"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2014]]},"ISBN":["9783319081700","9783319081717"],"references-count":28,"URL":"https:\/\/doi.org\/10.1007\/978-3-319-08171-7_26","relation":{},"ISSN":["0302-9743","1611-3349"],"issn-type":[{"type":"print","value":"0302-9743"},{"type":"electronic","value":"1611-3349"}],"subject":[],"published":{"date-parts":[[2014]]}}}