{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,30]],"date-time":"2026-04-30T16:34:25Z","timestamp":1777566865362,"version":"3.51.4"},"publisher-location":"Totowa, NJ","reference-count":48,"publisher":"Humana Press","isbn-type":[{"value":"9781607612438","type":"print"},{"value":"9781607612445","type":"electronic"}],"license":[{"start":{"date-parts":[[2009,10,3]],"date-time":"2009-10-03T00:00:00Z","timestamp":1254528000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2009,10,3]],"date-time":"2009-10-03T00:00:00Z","timestamp":1254528000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2010]]},"DOI":"10.1007\/978-1-60761-244-5_4","type":"book-chapter","created":{"date-parts":[[2010,8,5]],"date-time":"2010-08-05T19:21:50Z","timestamp":1281036110000},"page":"57-70","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":17,"title":["Virtual Screening of Compound Libraries"],"prefix":"10.1007","author":[{"given":"Nuno M. F. S. A.","family":"Cerqueira","sequence":"first","affiliation":[]},{"given":"S\u00e9rgio F.","family":"Sousa","sequence":"additional","affiliation":[]},{"given":"Pedro A.","family":"Fernandes","sequence":"additional","affiliation":[]},{"given":"Maria Jo\u00e3o","family":"Ramos","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2009,10,3]]},"reference":[{"key":"4_CR1_4","doi-asserted-by":"publisher","first-page":"1053","DOI":"10.2174\/1389557043403044","volume":"4","author":"D N Chin","year":"2004","unstructured":"Chin D. N., Chuaqui C. E., and Singh J. (2004). Integration of virtual screening into the drug discovery process. Min. Rev. Med. Chem.\n                  4, 1053\u20131065","journal-title":"Min. Rev. Med. Chem"},{"key":"4_CR2_4","doi-asserted-by":"publisher","first-page":"335","DOI":"10.1146\/annurev.biophys.32.110601.142532","volume":"32","author":"N Brooijmans","year":"2003","unstructured":"Brooijmans N., Kuntz I. D. (2003). Molecular recognition and docking algorithms. Annu. Rev. Biophys. Biomol. Struct.\n                  32, 335\u2013373","journal-title":"Annu. Rev. Biophys. Biomol. Struct"},{"key":"4_CR3_4","doi-asserted-by":"publisher","first-page":"1189","DOI":"10.2174\/1381612053507549","volume":"11","author":"F L Stahura","year":"2005","unstructured":"Stahura F. L., Bajorath M. (2005). New methodologies for ligand-based virtual screening. Curr. Pharm. Des.\n                  11, 1189\u20131202","journal-title":"Curr. Pharm. Des"},{"key":"4_CR4_4","doi-asserted-by":"publisher","first-page":"27","DOI":"10.1016\/S1359-6446(04)02939-3","volume":"9","author":"T Lengauer","year":"2004","unstructured":"Lengauer T., Lemmen C., Rarey M., and Zimmermann M. (2004). Novel technologies for virtual screening. Drug Discov. Today\n                  9, 27\u201334","journal-title":"Drug Discov. Today"},{"key":"4_CR5_4","doi-asserted-by":"crossref","first-page":"64","DOI":"10.1016\/S1359-6446(01)02091-8","volume":"7","author":"G Schneider","year":"2002","unstructured":"Schneider G., Bohm H. J. (2002). Virtual screening and fast automated docking methods. Drug Discov. Today\n                  7, 64\u201370","journal-title":"Drug Discov. Today"},{"key":"4_CR6_4","doi-asserted-by":"publisher","first-page":"233","DOI":"10.1021\/ci0001482","volume":"41","author":"J Bajorath","year":"2001","unstructured":"Bajorath J. (2001). Selected concepts and investigations in compound classification, molecular descriptor analysis, and virtual screening. J. Chem. Inf. Comput. Sci.\n                  41, 233\u2013245","journal-title":"J. Chem. Inf. Comput. Sci"},{"key":"4_CR7_4","doi-asserted-by":"publisher","first-page":"195","DOI":"10.1021\/ci990162i","volume":"40","author":"D J Livingstone","year":"2000","unstructured":"Livingstone D. J. (2000). The characterization of chemical structures using molecular properties. A survey. J. Chem. Inf. Comput. Sci.\n                  40, 195\u2013209","journal-title":"J. Chem. Inf. Comput. Sci"},{"key":"4_CR8_4","doi-asserted-by":"publisher","first-page":"363","DOI":"10.2174\/1386207003331454","volume":"3","author":"L Xue","year":"2000","unstructured":"Xue L., Bajorath J. (2000). Molecular descri-ptors in chemoinformatics, computational combinatorial chemistry, and virtual screening. Comb. Chem. High Throughput Screen.\n                  3, 363\u2013372","journal-title":"Comb. Chem. High Throughput Screen"},{"key":"4_CR9_4","doi-asserted-by":"publisher","first-page":"882","DOI":"10.1038\/nrd941","volume":"1","author":"J Bajorath","year":"2002","unstructured":"Bajorath J. (2002). Integration of virtual and high-throughput screening. Nat. Rev. Drug. Discov.\n                  1, 882\u2013894","journal-title":"Nat. Rev. Drug. Discov"},{"key":"4_CR10_4","first-page":"275","volume":"4","author":"M. F. M. Engels","year":"2001","unstructured":"Engels M. F. M., Venkatarangan P. (2001). Smart screening: approaches to efficient HTS. Curr. Opin. Drug Discov. Devel.\n                  4, 275\u2013283","journal-title":"Curr. Opin. Drug Discov. Devel"},{"key":"4_CR11_4","doi-asserted-by":"publisher","first-page":"61","DOI":"10.1016\/S0079-6468(02)41002-8","volume":"41","author":"D V Green","year":"2003","unstructured":"Green D. V. (2003). Virtual screening of virtual libraries. Prog. Med. Chem.\n                  41, 61\u201397","journal-title":"Prog. Med. Chem"},{"key":"4_CR12_4","doi-asserted-by":"publisher","first-page":"360","DOI":"10.1147\/sj.402.0360","volume":"40","author":"B Waszkowycz","year":"2001","unstructured":"Waszkowycz B., Perkins T. D. J., Sykes R. A., and Li J. (2001). Large-scale virtual screening for discovering leads in the postgenomic era. IBM Syst. J.\n                  40, 360\u2013376","journal-title":"IBM Syst. J"},{"key":"4_CR13_4","doi-asserted-by":"publisher","first-page":"15","DOI":"10.1002\/prot.21082","volume":"65","author":"S F Sousa","year":"2006","unstructured":"Sousa S. F., Fernandes P. A., and Ramos M. J. (2006). Protein\u2013ligand docking: current status and future challenges. Proteins\n                  65, 15\u201326","journal-title":"Proteins"},{"key":"4_CR14_4","doi-asserted-by":"publisher","first-page":"1011","DOI":"10.2174\/1381612043452721","volume":"10","author":"T J Hou","year":"2004","unstructured":"Hou T. J., Xu X. J. (2004). Recent development and application of virtual screening in drug discovery: an overview. Curr. Pharm. Des.\n                  10, 1011\u20131033","journal-title":"Curr. Pharm. Des"},{"key":"4_CR15_4","doi-asserted-by":"publisher","first-page":"580","DOI":"10.1016\/j.drudis.2006.05.012","volume":"11","author":"G Klebe","year":"2006","unstructured":"Klebe G. (2006). Virtual ligand screening: strategies, perspectives and limitations. Drug Discov. Today\n                  11, 580\u2013594","journal-title":"Drug Discov. Today"},{"key":"4_CR16_4","doi-asserted-by":"publisher","first-page":"1675","DOI":"10.1016\/S1359-6446(05)03624-X","volume":"10","author":"P J Hajduk","year":"2005","unstructured":"Hajduk P. J., Huth J. R., and Tse C. (2005). Predicting protein druggability. Drug Discov. Today\n                  10, 1675\u20131682","journal-title":"Drug Discov. Today"},{"key":"4_CR17_4","doi-asserted-by":"publisher","first-page":"1088","DOI":"10.1021\/jm0491804","volume":"48","author":"A Evers","year":"2005","unstructured":"Evers A., Klabunde T. (2005). Structure-based drug discovery using GPCR homology mode-ling: successful virtual screening for antagonists of the alpha1A adrenergic receptor. J. Med. Chem.\n                  48, 1088\u20131097","journal-title":"J. Med. Chem"},{"key":"4_CR18_4","doi-asserted-by":"publisher","first-page":"5381","DOI":"10.1021\/jm0311487","volume":"47","author":"A Evers","year":"2004","unstructured":"Evers A., Klebe G. (2004). Successful virtual screening for a submicromolar antagonist of the neurokinin-1 receptor based on a ligand-supported homology model. J. Med. Chem.\n                  47, 5381\u20135392","journal-title":"J. Med. Chem"},{"key":"4_CR19_4","doi-asserted-by":"publisher","first-page":"5","DOI":"10.1002\/prot.10237","volume":"50","author":"C Bissantz","year":"2003","unstructured":"Bissantz C., Bernard P., Hibert M., and Rognan D. (2003). Protein-based virtual screening of chemical databases. II. Are homology models of G-protein coupled receptors suitable targets? Proteins\n                  50, 5\u201325","journal-title":"Proteins"},{"key":"4_CR20_4","doi-asserted-by":"publisher","first-page":"564","DOI":"10.1016\/S1367-5931(98)80084-7","volume":"2","author":"G M Clore","year":"1998","unstructured":"Clore G. M., Gronenborn A. M. (1998). NMR structure determination of proteins and protein complexes larger than 20 kDa. Curr. Opin. Chem. Biol.\n                  2, 564\u2013570","journal-title":"Curr. Opin. Chem. Biol"},{"key":"4_CR21_4","doi-asserted-by":"publisher","first-page":"105","DOI":"10.2174\/1389201053642367","volume":"6","author":"D Wishart","year":"2005","unstructured":"Wishart D. (2005). NMR spectroscopy and protein structure determination: applications to drug discovery and development. Curr. Pharm. Biotechnol.\n                  6, 105\u2013120","journal-title":"Curr. Pharm. Biotechnol"},{"key":"4_CR22_4","doi-asserted-by":"publisher","first-page":"621","DOI":"10.1016\/S0022-2836(02)01409-2","volume":"326","author":"J Gunther","year":"2003","unstructured":"Gunther J., Bergner A., Hendlich M., and Klebe G. (2003). Utilising structural knowledge in drug design strategies: applications using relibase. J. Mol. Biol.\n                  326, 621\u2013636","journal-title":"J. Mol. Biol"},{"key":"4_CR23_4","doi-asserted-by":"publisher","first-page":"194","DOI":"10.1016\/j.cbpa.2006.04.002","volume":"10","author":"S Ghosh","year":"2006","unstructured":"Ghosh S., Nie A. H., An J., and Huang Z. W. (2006). Structure-based virtual screening of chemical libraries for drug discovery. Curr. Opin. Chem. Biol.\n                  10, 194\u2013202","journal-title":"Curr. Opin. Chem. Biol"},{"key":"4_CR24_4","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. (1990). Automated docking of substrates to proteins by simulated annealing. Proteins\n                  8, 195\u2013202","journal-title":"Proteins"},{"key":"4_CR25_4","doi-asserted-by":"publisher","first-page":"293","DOI":"10.1007\/BF00124499","volume":"10","author":"G M Morris","year":"1996","unstructured":"Morris G. M., Goodsell D. S., Huey R., and Olson A. J. (1996). Distributed automated docking of flexible ligands to proteins: parallel applications of AutoDock 2.4. J. Comput. Aided Mol. Des.\n                  10, 293\u2013304","journal-title":"J. Comput. Aided Mol. Des"},{"key":"4_CR26_4","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., and Olson A. J. (1998). Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function. J. Comput. Chem.\n                  19, 1639\u20131662","journal-title":"J. Comput. Chem"},{"key":"4_CR27_4","doi-asserted-by":"publisher","first-page":"43","DOI":"10.1016\/S0022-2836(95)80037-9","volume":"245","author":"G Jones","year":"1995","unstructured":"Jones G., Willett P., and Glen R. C. (1995).Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation. J. Mol. Biol.\n                  245, 43\u201353","journal-title":"J. Mol. Biol"},{"key":"4_CR28_4","doi-asserted-by":"publisher","first-page":"727","DOI":"10.1006\/jmbi.1996.0897","volume":"267","author":"G Jones","year":"1997","unstructured":"Jones G., Willett P., Glen R. C., Leach A. R., and Taylor R. (1997). Development and validation of a genetic algorithm for flexible docking. J. Mol. Biol.\n                  267, 727\u2013748","journal-title":"J. Mol. Biol"},{"key":"4_CR29_4","doi-asserted-by":"publisher","first-page":"470","DOI":"10.1006\/jmbi.1996.0477","volume":"261","author":"M Rarey","year":"1996","unstructured":"Rarey M., Kramer B., Lengauer T., and Klebe G. (1996). A fast flexible docking method using an incremental construction algorithm. J. Mol. Biol.\n                  261, 470\u2013489","journal-title":"J. Mol. Biol"},{"key":"4_CR30_4","doi-asserted-by":"publisher","first-page":"1175","DOI":"10.1002\/(SICI)1096-987X(19970715)18:9<1175::AID-JCC6>3.0.CO;2-O","volume":"18","author":"T. J. A. Ewing","year":"1997","unstructured":"Ewing T. J. A., Kuntz I. D. (1997). Critical evaluation of search algorithms for automated molecular docking and database screening. J. Comput. Chem.\n                  18, 1175\u20131189","journal-title":"J. Comput. Chem"},{"key":"4_CR31_4","doi-asserted-by":"publisher","first-page":"488","DOI":"10.1002\/jcc.540150503","volume":"15","author":"R Abagyan","year":"1994","unstructured":"Abagyan R., Totrov M., and Kuznetzov D. (1994). ICM \u2013 a new method for protein mode-ling and design: applications to docking and structure prediction from the distorted native conformation. J. Comput. Chem.\n                  15, 488\u2013506","journal-title":"J. Comput. Chem"},{"key":"4_CR32_4","doi-asserted-by":"publisher","first-page":"12316","DOI":"10.1021\/bi050801k","volume":"44","author":"J J Irwin","year":"2005","unstructured":"Irwin J. J., Raushel F. M., and Shoichet B. K. (2005). Virtual screening against metalloen-zymes for inhibitors and substrates. Biochemistry\n                  44, 12316\u201312328","journal-title":"Biochemistry"},{"key":"4_CR33_4","doi-asserted-by":"publisher","first-page":"12","DOI":"10.1002\/prot.340230104","volume":"23","author":"R H Stote","year":"1995","unstructured":"Stote R. H., Karplus M. (1995). Zinc binding in proteins and solution: a simple but accurate nonbonded representation. Proteins\n                  23, 12\u201331","journal-title":"Proteins"},{"key":"4_CR34_4","doi-asserted-by":"publisher","first-page":"8262","DOI":"10.1021\/ja00022a010","volume":"113","author":"S C Hoops","year":"1991","unstructured":"Hoops S. C., Anderson K. W., and Merz K. M., Jr. (1991). Force Field Design for Metalloproteins. J. Am. Chem. Soc.\n                  113, 8262\u20138270","journal-title":"J. Am. Chem. Soc"},{"key":"4_CR35_4","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. (2005). ZINC \u2013 A free database of commercially available compounds for virtual screening. J. Chem. Inf. Model.\n                  45, 177\u2013182","journal-title":"J. Chem. Inf. Model"},{"key":"4_CR36_4","doi-asserted-by":"publisher","first-page":"43","DOI":"10.1016\/j.bpc.2006.02.009","volume":"122","author":"Q Wang","year":"2006","unstructured":"Wang Q., Zhang D. T., Wang J. W., Cai Z. T., and Xu W. R. (2006). Docking studies of nickel-peptide deformylase (PDF) inhibitors: exploring the new binding pockets. Biophys. Chem.\n                  122, 43\u201349","journal-title":"Biophys. Chem"},{"key":"4_CR37_4","doi-asserted-by":"publisher","first-page":"618","DOI":"10.1002\/qsar.200630143","volume":"26","author":"E Byvatov","year":"2007","unstructured":"Byvatov E., Baringhaus K. H., Schneider G., and Matter H. (2007). A virtual screening filter for identification of cytochrome P4502C9 (CYP2C9) inhibitors. QSAR Comb. Sci.\n                  26, 618\u2013628","journal-title":"QSAR Comb. Sci"},{"key":"4_CR38_4","author":"S Gupta","year":"2007","unstructured":"Gupta S., Rodrigues L. M., Esteves A. P., Oliveira-Campos A. M. F., Nascimento M. S. J., Nazareth N., Cidade H., Neves M. P., Fernandes F., Pinto M., et al. (2007). Synthesis of N-aryl-5-amino-4-cyanopyrazole derivatives as potent xanthine oxidase inhibitors. Eur. J. Med. Chem. doi:10.1016\/j.ejmech.2007.06.002","journal-title":"Eur. J. Med. Chem"},{"key":"4_CR39_4","first-page":"99","volume":"1","author":"G Schneider","year":"2001","unstructured":"Schneider G., Neidhar W., and Adam G. (2001). Integrating virtual screening methods to the quest for novel membrane protein ligands. Curr. Med. Chem.\n                  1, 99\u2013112","journal-title":"Curr. Med. Chem"},{"key":"4_CR40_4","doi-asserted-by":"publisher","first-page":"11304","DOI":"10.1073\/pnas.0401862101","volume":"101","author":"O M Becker","year":"2004","unstructured":"Becker O. M., Marantz Y., Shacham S., Inbal B., Heifetz A., Kalid O., Bar-Haim S., Warshaviak D., Fichman M., and Noiman S. (2004). G protein-coupled receptors: in silico drug discovery in 3D. Proc. Natl. Acad. Sci. U.S.A.\n                  101, 11304\u201311309","journal-title":"Proc. Natl. Acad. Sci. U.S.A"},{"key":"4_CR41_4","doi-asserted-by":"publisher","first-page":"411","DOI":"10.1023\/A:1011115820450","volume":"15","author":"T. J. A. Ewing","year":"2001","unstructured":"Ewing T. J. A., Makino S., Skillman A. G., and Kuntz I. D. (2001). DOCK 4.0: search strategies for automated molecular docking of flexible molecule databases. J. Comput. Aided Mol. Des.\n                  15, 411\u2013428","journal-title":"J. Comput. Aided Mol. Des"},{"key":"4_CR42_4","doi-asserted-by":"publisher","first-page":"693","DOI":"10.2174\/0929867043455684","volume":"11","author":"I Muegge","year":"2004","unstructured":"Muegge I., Enyedy I. J. (2004). Virtual screening for kinase targets. Curr. Med. Chem.\n                  11, 693\u2013707","journal-title":"Curr. Med. Chem"},{"key":"4_CR43_4","doi-asserted-by":"publisher","first-page":"379","DOI":"10.1007\/s008940050096","volume":"4","author":"R Wang","year":"1998","unstructured":"Wang R., Liu D., Lai L., and Tang Y. (1998). SCORE: a new empirical method for estimating the binding affinity of a protein\u2013ligand complex. J. Mol. Model.\n                  4, 379\u2013394","journal-title":"J. Mol. Model"},{"key":"4_CR44_4","doi-asserted-by":"publisher","first-page":"2656","DOI":"10.1021\/jm030827e","volume":"46","author":"E Vangrevelinghe","year":"2003","unstructured":"Vangrevelinghe E., Zimmermann K., Schoepfer J., Portmann R., Fabbro D., and Furet P. (2003). Discovery of a potent and selective protein kinase CK2 inhibitor by high-throughput docking. J. Med. Chem.\n                  46, 2656\u20132662","journal-title":"J. Med. Chem"},{"key":"4_CR45_4","doi-asserted-by":"publisher","first-page":"161","DOI":"10.1517\/14728222.11.2.161","volume":"11","author":"U Holzgrabe","year":"2007","unstructured":"Holzgrabe U., Kapkova P., Alptuzun V., Scheiber J., and Kugelmann E. (2007). Targeting acetylcholinesterase to treat neurodegeneration. Expert Opin. Ther. Targets\n                  11, 161\u2013179","journal-title":"Expert Opin. Ther. Targets"},{"key":"4_CR46_4","doi-asserted-by":"publisher","first-page":"4818","DOI":"10.1021\/jm030605g","volume":"47","author":"M Y Mizutani","year":"2004","unstructured":"Mizutani M. Y., Itai A. (2004). Efficient method for high-throughput virtual screening based on flexible docking: discovery of novel acetylcholinesterase inhibitors. J. Med. Chem.\n                  47, 4818\u20134828","journal-title":"J. Med. Chem"},{"key":"4_CR47_4","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1677\/erc.0.0090001","volume":"9","author":"C Palmieri","year":"2002","unstructured":"Palmieri C., Cheng G. J., Saji S., Zelada-Hedman M., Warri A., Weihua Z., Van Noorden S., Wahlstrom T., Coombes R. C., Warner M., et al. (2002). Estrogen receptor beta in breast cancer. Endocr. Relat. Cancer\n                  9, 1\u201313","journal-title":"Endocr. Relat. Cancer"},{"key":"4_CR48_4","doi-asserted-by":"publisher","first-page":"3463","DOI":"10.1021\/jm0490538","volume":"48","author":"L Q Zhao","year":"2005","unstructured":"Zhao L. Q., Brinton R. D. (2005). Structure-based virtual screening for plant-based ER beta-selective ligands as potential preventative therapy against age-related neurodegenerative diseases. J. Med. Chem.\n                  48, 3463\u20133466","journal-title":"J. Med. Chem"}],"container-title":["Methods in Molecular Biology","Ligand-Macromolecular Interactions in Drug Discovery"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/978-1-60761-244-5_4","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,2,18]],"date-time":"2023-02-18T02:15:51Z","timestamp":1676686551000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/978-1-60761-244-5_4"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2009,10,3]]},"ISBN":["9781607612438","9781607612445"],"references-count":48,"URL":"https:\/\/doi.org\/10.1007\/978-1-60761-244-5_4","relation":{},"ISSN":["1064-3745","1940-6029"],"issn-type":[{"value":"1064-3745","type":"print"},{"value":"1940-6029","type":"electronic"}],"subject":[],"published":{"date-parts":[[2009,10,3]]},"assertion":[{"value":"3 October 2009","order":1,"name":"first_online","label":"First Online","group":{"name":"ChapterHistory","label":"Chapter History"}}]}}