{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,9,5]],"date-time":"2024-09-05T06:26:43Z","timestamp":1725517603487},"publisher-location":"Berlin, Heidelberg","reference-count":24,"publisher":"Springer Berlin Heidelberg","isbn-type":[{"type":"print","value":"9783540855569"},{"type":"electronic","value":"9783540855576"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"DOI":"10.1007\/978-3-540-85557-6_10","type":"book-chapter","created":{"date-parts":[[2008,8,27]],"date-time":"2008-08-27T10:23:10Z","timestamp":1219832590000},"page":"104-114","source":"Crossref","is-referenced-by-count":3,"title":["Extracting Information from Flexible Receptor-Flexible Ligand Docking Experiments"],"prefix":"10.1007","author":[{"given":"Karina S.","family":"Machado","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Evelyn K.","family":"Schroeder","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Duncan D.","family":"Ruiz","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ana","family":"Wink","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Osmar","family":"Norberto de Souza","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","reference":[{"key":"10_CR1","series-title":"Advanced Information and Knowledge Processing","doi-asserted-by":"publisher","DOI":"10.1007\/1-84628-059-1_1","volume-title":"Data Mining in Bioinformatics","author":"J. Wang","year":"2005","unstructured":"Wang, J., Zaki, M., Toivonen, H., Shasha, D.: Data Mining in Bioinformatics. In: Advanced Information and Knowledge Processing. Springer, Heidelberg (2005)"},{"key":"10_CR2","doi-asserted-by":"publisher","first-page":"34","DOI":"10.1093\/nar\/gki063","volume":"33","author":"D.A. Benson","year":"2005","unstructured":"Benson, D.A., Karsch-Mizrachi, I., Lipman, D.J., Ostell, J., Wheeler, D.L.: GenBank. Nucl. Acids Res.\u00a033, 34\u201338 (2005)","journal-title":"Nucl. Acids Res."},{"key":"10_CR3","unstructured":"Han, J.: How can Data Mining help Bio-Data Analysis? In: Workshop on Data Mining in Bioinformatics (with SIGKDD 2002 Conference) (2002)"},{"key":"10_CR4","doi-asserted-by":"publisher","first-page":"531","DOI":"10.1002\/med.20067","volume":"26","author":"H. Alonso","year":"2006","unstructured":"Alonso, H., Bliznyuk, A.A., Gready, J.E.: Combining Docking and Molecular Dynamic Simulations in Drug Design. Med. Res. Rev.\u00a026, 531\u2013568 (2006)","journal-title":"Med. Res. Rev."},{"key":"10_CR5","doi-asserted-by":"publisher","first-page":"876","DOI":"10.1529\/biophysj.104.053512","volume":"89","author":"E.K. Schroeder","year":"2005","unstructured":"Schroeder, E.K., Basso, L.A., Santos, D.S., Norberto de Souza, O.: Molecular Dynamics Simulation Studies of the Wild-Type, I21V, and I16T Mutants of Isoniazid-Resistant Mycobacterium tuberculosis Enoyl Reductase (InhA) in Complex with NADH: Toward the Understanding of NADH-InhA Different Affinities. Biophys. J.\u00a089, 876\u2013884 (2005)","journal-title":"Biophys. J."},{"key":"10_CR6","unstructured":"Waikato Environment for Knowledge, Analysis (accessed, March 2008), \n                    \n                      http:\/\/www.cs.waikato.ac.nz\/ml\/weka"},{"key":"10_CR7","unstructured":"Piatetsky-Shapiro, G., Frawley, W.J.: Knowledge Discovery in Databases. AAAI\/MIT Press (1991)"},{"key":"10_CR8","unstructured":"Tan, P., Steinbach, M., Kumar, V.: Introduction to Data Mining. Person Addison Wesley (2006)"},{"key":"10_CR9","doi-asserted-by":"publisher","first-page":"27","DOI":"10.1145\/240455.240464","volume":"39","author":"U.M. Fayyad","year":"1996","unstructured":"Fayyad, U.M., Piatetsky-Shapiro, G., Smyth, P.: The KDD Process for Extracting Useful Knowledge from Volumes of Data. Communications of the ACM\u00a039, 27\u201334 (1996)","journal-title":"Communications of the ACM"},{"key":"10_CR10","doi-asserted-by":"publisher","first-page":"402","DOI":"10.1016\/S0959-440X(96)80061-3","volume":"6","author":"J. Drews","year":"1996","unstructured":"Drews, J.: Drug discovery: A historical perspective computational methods for biomolecular docking. Curr. Opin. Struct. Biol.\u00a06, 402\u2013406 (1996)","journal-title":"Curr. Opin. Struct. Biol."},{"key":"10_CR11","doi-asserted-by":"publisher","first-page":"224","DOI":"10.1016\/0959-440X(95)80080-8","volume":"5","author":"T.P. Lybrand","year":"1995","unstructured":"Lybrand, T.P.: Ligand-protein docking and rational drug design. Curr. Opin. Struct. Biol.\u00a05, 224\u2013228 (1995)","journal-title":"Curr. Opin. Struct. Biol."},{"key":"10_CR12","doi-asserted-by":"publisher","first-page":"1078","DOI":"10.1126\/science.257.5073.1078","volume":"257","author":"I.D. Kuntz","year":"1992","unstructured":"Kuntz, I.D.: Structure-based strategies for drug design and discovery. Science\u00a0257, 1078\u20131082 (1992)","journal-title":"Science"},{"key":"10_CR13","doi-asserted-by":"publisher","first-page":"195","DOI":"10.1002\/prot.340080302","volume":"8","author":"D.S. Goodsell","year":"1990","unstructured":"Goodsell, D.S., Olson, A.J.: Automated docking of substrates to proteins by simulated annealing. Proteins\u00a08, 195\u2013202 (1990)","journal-title":"Proteins"},{"key":"10_CR14","doi-asserted-by":"publisher","first-page":"399","DOI":"10.1002\/prot.21214","volume":"66","author":"S. Huang","year":"2007","unstructured":"Huang, S., Zou, X.: Ensemble Docking of Multiple Protein Structures: Considering Protein Structural Variations in Molecular Docking. Proteins\u00a066, 399\u2013421 (2007)","journal-title":"Proteins"},{"key":"10_CR15","doi-asserted-by":"publisher","first-page":"1029","DOI":"10.1038\/4136","volume":"5","author":"A. Sali","year":"1998","unstructured":"Sali, A.: 100.000 Protein Structures for the Biologist. Nat. Struct. Biol.\u00a05, 1029\u20131032 (1998)","journal-title":"Nat. Struct. Biol."},{"key":"10_CR16","doi-asserted-by":"publisher","first-page":"992","DOI":"10.1002\/anie.199009921","volume":"29","author":"W.F. Gunsteren van","year":"1990","unstructured":"van Gunsteren, W.F., Berendsen, H.J.C.: Computer Simulation of Molecular Dynamics Methodology, Applications and Perspectives in Chemistry. Angew. Chem. Int. Engl. Ed.\u00a029, 992\u20131023 (1990)","journal-title":"Angew. Chem. Int. Engl. Ed."},{"key":"10_CR17","doi-asserted-by":"publisher","first-page":"197","DOI":"10.2174\/1389201023378328","volume":"3","author":"E.K. Schroeder","year":"2002","unstructured":"Schroeder, E.K., Norberto de Souza, O., Santos, D.S., Blanchard, J.S., Basso, L.A.: Drugs that inhibit mycolic acids biosynthesis in Mycobacterium tuberculosis. Curr. Pharm. Biotech.\u00a03, 197\u2013225 (2002)","journal-title":"Curr. Pharm. Biotech."},{"key":"10_CR18","series-title":"Lecture Notes in Bioinformatics","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1007\/978-3-540-73731-5_1","volume-title":"Advances in Bioinformatics and Computational Biology","author":"K.S. Machado","year":"2007","unstructured":"Machado, K.S., Schroeder, E.K., Ruiz, D.D., Norberto de Souza, O.: Automating Molecular Docking with Explicit Receptor Flexibility Using Scientific Workflows. In: Sagot, M.-F., Walter, M.E.M.T. (eds.) BSB 2007. LNCS (LNBI), vol.\u00a04643, pp. 1\u201311. Springer, Heidelberg (2007)"},{"key":"10_CR19","doi-asserted-by":"publisher","first-page":"1639","DOI":"10.1002\/(SICI)1096-987X(19981115)19:14<1639::AID-JCC10>3.0.CO;2-B","volume":"19","author":"G.M. Morris","year":"1998","unstructured":"Morris, G.M., Goodsell, D.S., Halliday, R.S., Huey, R., Hart, W.E., Belew, R.K., Olson, A.J.: Automated Docking Using a Lamarckian Genetic Algorithm and Empirical Binding Free Energy Function. J. Comput. Chem.\u00a019, 1639\u20131662 (1998)","journal-title":"J. Comput. Chem."},{"key":"10_CR20","doi-asserted-by":"publisher","first-page":"2479","DOI":"10.1093\/bioinformatics\/bth261","volume":"20","author":"E. Frank","year":"2004","unstructured":"Frank, E., Hall, M., Trigg, L., Holmes, G., Witten, I.H.: Data Mining in Bioinformatics using Weka. Bioinformatics\u00a020, 2479\u20132481 (2004)","journal-title":"Bioinformatics"},{"key":"10_CR21","doi-asserted-by":"publisher","first-page":"2714","DOI":"10.1002\/elps.1150181505","volume":"18","author":"N. Guex","year":"1997","unstructured":"Guex, N., Peitsch, M.C.: SWISS-MODEL and the Swiss-PdbViewer: An environment for comparative protein modeling. Electrophoresis\u00a018, 2714\u20132723 (1997)","journal-title":"Electrophoresis"},{"key":"10_CR22","doi-asserted-by":"publisher","first-page":"1638","DOI":"10.1126\/science.7886450","volume":"267","author":"A. Dessen","year":"1995","unstructured":"Dessen, A., Qu\u00e9mard, A., Blanchard, J.S., Jacobs Jr., W.R., Sacchettini, J.C.: Crystal structure and function of the isoniazid target of Mycobacterium tuberculosis. Science\u00a0267, 1638\u20131641 (1995)","journal-title":"Science"},{"key":"10_CR23","doi-asserted-by":"publisher","first-page":"235","DOI":"10.1093\/nar\/28.1.235","volume":"28","author":"H.M. Berman","year":"2000","unstructured":"Berman, H.M., Westbrook, J., Feng, Z., Gilliland, G., Bhat, T.N., Weissig, H., Shindyalov, I.N., Bourne, P.E.: PDB - Protein Data Bank. Nucl. Acids Res.\u00a028, 235\u2013242 (2000)","journal-title":"Nucl. Acids Res."},{"key":"10_CR24","doi-asserted-by":"publisher","first-page":"177","DOI":"10.1021\/ci049714+","volume":"45","author":"J.J. Irwin","year":"2005","unstructured":"Irwin, J.J., Shoichet, B.K.: ZINC - A Free Database of Commercially Available Compounds for Virtual Screening. J. Chem. Inf. Model.\u00a045, 177\u2013182 (2005)","journal-title":"J. Chem. Inf. Model."}],"container-title":["Lecture Notes in Computer Science","Advances in Bioinformatics and Computational Biology"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/978-3-540-85557-6_10.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,4,27]],"date-time":"2021-04-27T07:39:52Z","timestamp":1619509192000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/978-3-540-85557-6_10"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[null]]},"ISBN":["9783540855569","9783540855576"],"references-count":24,"URL":"https:\/\/doi.org\/10.1007\/978-3-540-85557-6_10","relation":{},"ISSN":["0302-9743","1611-3349"],"issn-type":[{"type":"print","value":"0302-9743"},{"type":"electronic","value":"1611-3349"}],"subject":[]}}