{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,23]],"date-time":"2025-10-23T16:44:35Z","timestamp":1761237875590},"reference-count":74,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2012,2,8]],"date-time":"2012-02-08T00:00:00Z","timestamp":1328659200000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/2.0"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Cheminform"],"published-print":{"date-parts":[[2012,12]]},"DOI":"10.1186\/1758-2946-4-4","type":"journal-article","created":{"date-parts":[[2012,2,8]],"date-time":"2012-02-08T19:14:02Z","timestamp":1328728442000},"update-policy":"http:\/\/dx.doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":18,"title":["A physicochemical descriptor-based scoring scheme for effective and rapid filtering of kinase-like chemical space"],"prefix":"10.1186","volume":"4","author":[{"given":"Narender","family":"Singh","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hongmao","family":"Sun","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sidhartha","family":"Chaudhury","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mohamed Diwan M","family":"AbdulHameed","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Anders","family":"Wallqvist","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Gregory","family":"Tawa","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2012,2,8]]},"reference":[{"key":"240_CR1","doi-asserted-by":"publisher","first-page":"824","DOI":"10.1038\/nature03192","volume":"432","author":"CM Dobson","year":"2004","unstructured":"Dobson CM: Chemical space and biology. Nature. 2004, 432: 824-828. 10.1038\/nature03192.","journal-title":"Nature"},{"key":"240_CR2","doi-asserted-by":"publisher","first-page":"855","DOI":"10.1038\/nature03193","volume":"432","author":"C Lipinski","year":"2004","unstructured":"Lipinski C, Hopkins A: Navigating chemical space for biology and medicine. Nature. 2004, 432: 855-861. 10.1038\/nature03193.","journal-title":"Nature"},{"key":"240_CR3","doi-asserted-by":"publisher","first-page":"3","DOI":"10.1002\/(SICI)1098-1128(199601)16:1<3::AID-MED1>3.0.CO;2-6","volume":"16","author":"RS Bohacek","year":"1996","unstructured":"Bohacek RS, McMartin C, Guida WC: The art and practice of structure-based drug design: a molecular modeling perspective. Med Res Rev. 1996, 16: 3-50. 10.1002\/(SICI)1098-1128(199601)16:1<3::AID-MED1>3.0.CO;2-6.","journal-title":"Med Res Rev"},{"key":"240_CR4","doi-asserted-by":"publisher","first-page":"374","DOI":"10.1021\/ci0255782","volume":"43","author":"P Ertl","year":"2003","unstructured":"Ertl P: Cheminformatics analysis of organic substituents: identification of the most common substituents, calculation of substituent properties, and automatic identification of drug-like bioisosteric groups. J Chem Inf Comput Sci. 2003, 43: 374-380. 10.1021\/ci0255782.","journal-title":"J Chem Inf Comput Sci"},{"key":"240_CR5","doi-asserted-by":"publisher","first-page":"596","DOI":"10.1002\/qsar.200630037","volume":"26","author":"K Ogata","year":"2007","unstructured":"Ogata K, Isomura T, Yamashita H, Kubodera H: A Quantitative Approach to the Estimation of Chemical Space from a Given Geometry by the Combination of Atomic Species. QSAR & Combinatorial Science. 2007, 26: 596-607. 10.1002\/qsar.200630037.","journal-title":"QSAR & Combinatorial Science"},{"key":"240_CR6","unstructured":"Chemical Abstracts Service. [http:\/\/www.cas.org]"},{"key":"240_CR7","unstructured":"Chemical Structure Lookup Service. [http:\/\/cactus.nci.nih.gov\/cgi-bin\/lookup\/search]"},{"key":"240_CR8","unstructured":"PubChem. [http:\/\/pubchem.ncbi.nlm.nih.gov]"},{"key":"240_CR9","unstructured":"Chemspider. [http:\/\/www.chemspider.com]"},{"key":"240_CR10","unstructured":"ZINC. [http:\/\/zinc.docking.org]"},{"key":"240_CR11","doi-asserted-by":"publisher","first-page":"255","DOI":"10.1016\/j.cbpa.2004.04.003","volume":"8","author":"MM Hann","year":"2004","unstructured":"Hann MM, Oprea TI: Pursuing the leadlikeness concept in pharmaceutical research. Curr Opin Chem Biol. 2004, 8: 255-263. 10.1016\/j.cbpa.2004.04.003.","journal-title":"Curr Opin Chem Biol"},{"key":"240_CR12","doi-asserted-by":"publisher","first-page":"17272","DOI":"10.1073\/pnas.0503647102","volume":"102","author":"MA Koch","year":"2005","unstructured":"Koch MA, Schuffenhauer A, Scheck M, Wetzel S, Casaulta M, Odermatt A, Ertl P, Waldmann H: Charting biologically relevant chemical space: a structural classification of natural products (SCONP). Proc Natl Acad Sci USA. 2005, 102: 17272-17277. 10.1073\/pnas.0503647102.","journal-title":"Proc Natl Acad Sci USA"},{"key":"240_CR13","doi-asserted-by":"publisher","first-page":"398","DOI":"10.1021\/cc049866h","volume":"7","author":"G Chen","year":"2005","unstructured":"Chen G, Zheng S, Luo X, Shen J, Zhu W, Liu H, Gui C, Zhang J, Zheng M, Puah CM, et al: Focused combinatorial library design based on structural diversity, druglikeness and binding affinity score. J Comb Chem. 2005, 7: 398-406. 10.1021\/cc049866h.","journal-title":"J Comb Chem"},{"key":"240_CR14","doi-asserted-by":"publisher","first-page":"2449","DOI":"10.1021\/ci200260t","volume":"51","author":"NY Mok","year":"2011","unstructured":"Mok NY, Brenk R: Mining the ChEMBL Database: An Efficient Chemoinformatics Workflow for Assembling an Ion Channel-Focused Screening Library. J Chem Inf Model. 2011, 51: 2449-2454. 10.1021\/ci200260t.","journal-title":"J Chem Inf Model"},{"key":"240_CR15","doi-asserted-by":"publisher","first-page":"490","DOI":"10.1021\/jm050381x","volume":"49","author":"Z Deng","year":"2006","unstructured":"Deng Z, Chuaqui C, Singh J: Knowledge-based design of target-focused libraries using protein-ligand interaction constraints. J Med Chem. 2006, 49: 490-500. 10.1021\/jm050381x.","journal-title":"J Med Chem"},{"key":"240_CR16","doi-asserted-by":"publisher","first-page":"355","DOI":"10.1385\/1-59259-802-1:355","volume":"275","author":"D Schnur","year":"2004","unstructured":"Schnur D, Beno BR, Good A, Tebben A: Approaches to target class combinatorial library design. Methods Mol Biol. 2004, 275: 355-378. 10.1385\/1-59259-802-1:355.","journal-title":"Methods Mol Biol"},{"key":"240_CR17","doi-asserted-by":"publisher","first-page":"470","DOI":"10.1021\/ci030025s","volume":"44","author":"SK Schreyer","year":"2004","unstructured":"Schreyer SK, Parker CN, Maggiora GM: Data shaving: a focused screening approach. J Chem Inf Comput Sci. 2004, 44: 470-479. 10.1021\/ci030025s.","journal-title":"J Chem Inf Comput Sci"},{"key":"240_CR18","doi-asserted-by":"publisher","first-page":"402","DOI":"10.1016\/S1367-5931(03)00055-3","volume":"7","author":"L Di","year":"2003","unstructured":"Di L, Kerns EH: Profiling drug-like properties in discovery research. Curr Opin Chem Biol. 2003, 7: 402-408. 10.1016\/S1367-5931(03)00055-3.","journal-title":"Curr Opin Chem Biol"},{"key":"240_CR19","doi-asserted-by":"publisher","first-page":"980","DOI":"10.1248\/cpb.55.980","volume":"55","author":"K Horio","year":"2007","unstructured":"Horio K, Muta H, Goto J, Hirayama N: A simple method to improve the odds in finding 'lead-like' compounds from chemical libraries. Chem Pharm Bull (Tokyo). 2007, 55: 980-984. 10.1248\/cpb.55.980.","journal-title":"Chem Pharm Bull (Tokyo)"},{"issue":"Suppl 15","key":"240_CR20","doi-asserted-by":"publisher","first-page":"S10","DOI":"10.1186\/1471-2105-10-S15-S10","volume":"10","author":"V Khanna","year":"2009","unstructured":"Khanna V, Ranganathan S: Physiochemical property space distribution among human metabolites, drugs and toxins. BMC Bioinformatics. 2009, 10 (Suppl 15): S10-10.1186\/1471-2105-10-S15-S10.","journal-title":"BMC Bioinformatics"},{"key":"240_CR21","doi-asserted-by":"publisher","first-page":"540","DOI":"10.1021\/ci010097o","volume":"42","author":"OA Raevsky","year":"2002","unstructured":"Raevsky OA, Trepalin SV, Trepalina HP, Gerasimenko VA, Raevskaja OE: SLIPPER-2001 -- software for predicting molecular properties on the basis of physicochemical descriptors and structural similarity. J Chem Inf Comput Sci. 2002, 42: 540-549. 10.1021\/ci010097o.","journal-title":"J Chem Inf Comput Sci"},{"key":"240_CR22","doi-asserted-by":"publisher","first-page":"192","DOI":"10.1038\/nrd1032","volume":"2","author":"H van de Waterbeemd","year":"2003","unstructured":"van de Waterbeemd H, Gifford E: ADMET in silico modelling: towards prediction paradise?. Nat Rev Drug Discov. 2003, 2: 192-204. 10.1038\/nrd1032.","journal-title":"Nat Rev Drug Discov"},{"key":"240_CR23","doi-asserted-by":"publisher","first-page":"3314","DOI":"10.1021\/jm970666c","volume":"41","author":"A Ajay","year":"1998","unstructured":"Ajay A, Walters WP, Murcko MA: Can we learn to distinguish between \"drug-like\" and \"nondrug-like\" molecules?. J Med Chem. 1998, 41: 3314-3324. 10.1021\/jm970666c.","journal-title":"J Med Chem"},{"key":"240_CR24","first-page":"540","volume":"5","author":"WJ Egan","year":"2002","unstructured":"Egan WJ, Walters WP, Murcko MA: Guiding molecules towards drug-likeness. Curr Opin Drug Discov Devel. 2002, 5: 540-549.","journal-title":"Curr Opin Drug Discov Devel"},{"key":"240_CR25","first-page":"470","volume":"7","author":"MS Lajiness","year":"2004","unstructured":"Lajiness MS, Vieth M, Erickson J: Molecular properties that influence oral drug-like behavior. Curr Opin Drug Discov Devel. 2004, 7: 470-477.","journal-title":"Curr Opin Drug Discov Devel"},{"key":"240_CR26","doi-asserted-by":"publisher","first-page":"235","DOI":"10.1016\/S1056-8719(00)00107-6","volume":"44","author":"CA Lipinski","year":"2000","unstructured":"Lipinski CA: Drug-like properties and the causes of poor solubility and poor permeability. J Pharmacol Toxicol Methods. 2000, 44: 235-249. 10.1016\/S1056-8719(00)00107-6.","journal-title":"J Pharmacol Toxicol Methods"},{"key":"240_CR27","doi-asserted-by":"publisher","first-page":"302","DOI":"10.1002\/med.10041","volume":"23","author":"I Muegge","year":"2003","unstructured":"Muegge I: Selection criteria for drug-like compounds. Med Res Rev. 2003, 23: 302-321. 10.1002\/med.10041.","journal-title":"Med Res Rev"},{"key":"240_CR28","doi-asserted-by":"publisher","first-page":"1841","DOI":"10.1021\/jm015507e","volume":"44","author":"I Muegge","year":"2001","unstructured":"Muegge I, Heald SL, Brittelli D: Simple selection criteria for drug-like chemical matter. J Med Chem. 2001, 44: 1841-1846. 10.1021\/jm015507e.","journal-title":"J Med Chem"},{"key":"240_CR29","doi-asserted-by":"publisher","first-page":"157","DOI":"10.1021\/cc0000388","volume":"3","author":"TI Oprea","year":"2001","unstructured":"Oprea TI, Gottfries J: Chemography: the art of navigating in chemical space. J Comb Chem. 2001, 3: 157-166. 10.1021\/cc0000388.","journal-title":"J Comb Chem"},{"key":"240_CR30","doi-asserted-by":"publisher","first-page":"1647","DOI":"10.1016\/S0960-894X(02)00244-5","volume":"12","author":"JR Proudfoot","year":"2002","unstructured":"Proudfoot JR: Drugs, leads, and drug-likeness: an analysis of some recently launched drugs. Bioorg Med Chem Lett. 2002, 12: 1647-1650. 10.1016\/S0960-894X(02)00244-5.","journal-title":"Bioorg Med Chem Lett"},{"key":"240_CR31","doi-asserted-by":"publisher","first-page":"2615","DOI":"10.1021\/jm020017n","volume":"45","author":"DF Veber","year":"2002","unstructured":"Veber DF, Johnson SR, Cheng HY, Smith BR, Ward KW, Kopple KD: Molecular properties that influence the oral bioavailability of drug candidates. J Med Chem. 2002, 45: 2615-2623. 10.1021\/jm020017n.","journal-title":"J Med Chem"},{"key":"240_CR32","doi-asserted-by":"publisher","first-page":"384","DOI":"10.1016\/S1367-5931(99)80058-1","volume":"3","author":"WP Walters","year":"1999","unstructured":"Walters WP, Murcko MA: Recognizing molecules with drug-like properties. Curr Opin Chem Biol. 1999, 3: 384-387. 10.1016\/S1367-5931(99)80058-1.","journal-title":"Curr Opin Chem Biol"},{"key":"240_CR33","doi-asserted-by":"publisher","first-page":"255","DOI":"10.1016\/S0169-409X(02)00003-0","volume":"54","author":"WP Walters","year":"2002","unstructured":"Walters WP, Murcko MA: Prediction of 'drug-likeness'. Adv Drug Deliv Rev. 2002, 54: 255-271. 10.1016\/S0169-409X(02)00003-0.","journal-title":"Adv Drug Deliv Rev"},{"key":"240_CR34","doi-asserted-by":"publisher","first-page":"524","DOI":"10.1021\/cc990032m","volume":"1","author":"J Wang","year":"1999","unstructured":"Wang J, Ramnarayan K: Toward designing drug-like libraries: a novel computational approach for prediction of drug feasibility of compounds. J Comb Chem. 1999, 1: 524-533. 10.1021\/cc990032m.","journal-title":"J Comb Chem"},{"key":"240_CR35","doi-asserted-by":"publisher","first-page":"3","DOI":"10.1016\/S0169-409X(96)00423-1","volume":"23","author":"CA Lipinski","year":"1997","unstructured":"Lipinski CA, Lombardo F, Dominy BW, Feeney PJ: Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Advanced Drug Delivery Reviews. 1997, 23: 3-25. 10.1016\/S0169-409X(96)00423-1.","journal-title":"Advanced Drug Delivery Reviews"},{"key":"240_CR36","doi-asserted-by":"publisher","first-page":"199","DOI":"10.1023\/A:1021368007777","volume":"5","author":"TI Oprea","year":"2002","unstructured":"Oprea TI: Current trends in lead discovery: are we looking for the appropriate properties?. Mol Divers. 2002, 5: 199-208.","journal-title":"Mol Divers"},{"key":"240_CR37","doi-asserted-by":"publisher","first-page":"1308","DOI":"10.1021\/ci010366a","volume":"41","author":"TI Oprea","year":"2001","unstructured":"Oprea TI, Davis AM, Teague SJ, Leeson PD: Is there a difference between leads and drugs? A historical perspective. J Chem Inf Comput Sci. 2001, 41: 1308-1315. 10.1021\/ci010366a.","journal-title":"J Chem Inf Comput Sci"},{"key":"240_CR38","doi-asserted-by":"publisher","first-page":"1332","DOI":"10.1021\/ci025538y","volume":"42","author":"KV Balakin","year":"2002","unstructured":"Balakin KV, Tkachenko SE, Lang SA, Okun I, Ivashchenko AA, Savchuk NP: Property-based design of GPCR-targeted library. J Chem Inf Comput Sci. 2002, 42: 1332-1342. 10.1021\/ci025538y.","journal-title":"J Chem Inf Comput Sci"},{"key":"240_CR39","doi-asserted-by":"publisher","first-page":"28","DOI":"10.1038\/nrc2559","volume":"9","author":"J Zhang","year":"2009","unstructured":"Zhang J, Yang PL, Gray NS: Targeting cancer with small molecule kinase inhibitors. Nat Rev Cancer. 2009, 9: 28-39. 10.1038\/nrc2559.","journal-title":"Nat Rev Cancer"},{"key":"240_CR40","doi-asserted-by":"publisher","first-page":"1214","DOI":"10.1021\/jm701021b","volume":"51","author":"AM Aronov","year":"2008","unstructured":"Aronov AM, McClain B, Moody CS, Murcko MA: Kinase-likeness and kinase-privileged fragments: toward virtual polypharmacology. J Med Chem. 2008, 51: 1214-1222. 10.1021\/jm701021b.","journal-title":"J Med Chem"},{"key":"240_CR41","doi-asserted-by":"publisher","first-page":"435","DOI":"10.1002\/cmdc.200700139","volume":"3","author":"R Brenk","year":"2008","unstructured":"Brenk R, Schipani A, James D, Krasowski A, Gilbert IH, Frearson J, Wyatt PG: Lessons learnt from assembling screening libraries for drug discovery for neglected diseases. ChemMedChem. 2008, 3: 435-444. 10.1002\/cmdc.200700139.","journal-title":"ChemMedChem"},{"key":"240_CR42","doi-asserted-by":"publisher","first-page":"543","DOI":"10.1089\/adt.2005.3.543","volume":"3","author":"G Keri","year":"2005","unstructured":"Keri G, Szekelyhidi Z, Banhegyi P, Varga Z, Hegymegi-Barakonyi B, Szantai-Kis C, Hafenbradl D, Klebl B, Muller G, Ullrich A, et al: Drug discovery in the kinase inhibitory field using the Nested Chemical Library technology. Assay Drug Dev Technol. 2005, 3: 543-551. 10.1089\/adt.2005.3.543.","journal-title":"Assay Drug Dev Technol"},{"key":"240_CR43","doi-asserted-by":"publisher","first-page":"495","DOI":"10.2174\/1386207043328625","volume":"7","author":"JF Lowrie","year":"2004","unstructured":"Lowrie JF, Delisle RK, Hobbs DW, Diller DJ: The different strategies for designing GPCR and kinase targeted libraries. Comb Chem High Throughput Screen. 2004, 7: 495-510.","journal-title":"Comb Chem High Throughput Screen"},{"key":"240_CR44","doi-asserted-by":"publisher","first-page":"279","DOI":"10.1007\/978-1-60761-931-4_14","volume":"685","author":"H Xi","year":"2011","unstructured":"Xi H, Lunney EA: The design, annotation, and application of a kinase-targeted library. Methods Mol Biol. 2011, 685: 279-291. 10.1007\/978-1-60761-931-4_14.","journal-title":"Methods Mol Biol"},{"key":"240_CR45","doi-asserted-by":"publisher","first-page":"79","DOI":"10.1016\/j.gde.2009.10.010","volume":"20","author":"C Zhang","year":"2010","unstructured":"Zhang C, Bollag G: Scaffold-based design of kinase inhibitors for cancer therapy. Curr Opin Genet Dev. 2010, 20: 79-86. 10.1016\/j.gde.2009.10.010.","journal-title":"Curr Opin Genet Dev"},{"key":"240_CR46","doi-asserted-by":"publisher","first-page":"2395","DOI":"10.1021\/ci800276t","volume":"48","author":"F Deanda","year":"2008","unstructured":"Deanda F, Stewart EL, Reno MJ, Drewry DH: Kinase-targeted library design through the application of the PharmPrint methodology. J Chem Inf Model. 2008, 48: 2395-2403. 10.1021\/ci800276t.","journal-title":"J Chem Inf Model"},{"key":"240_CR47","doi-asserted-by":"publisher","first-page":"1273","DOI":"10.1002\/cmdc.200900164","volume":"4","author":"H Decornez","year":"2009","unstructured":"Decornez H, Gulyas-Forro A, Papp A, Szabo M, Sarmay G, Hajdu I, Cseh S, Dorman G, Kitchen DB: Design, selection, and evaluation of a general kinase-focused library. ChemMedChem. 2009, 4: 1273-1278. 10.1002\/cmdc.200900164.","journal-title":"ChemMedChem"},{"key":"240_CR48","doi-asserted-by":"publisher","first-page":"385","DOI":"10.1111\/j.1747-0285.2006.00396.x","volume":"67","author":"D Sun","year":"2006","unstructured":"Sun D, Chuaqui C, Deng Z, Bowes S, Chin D, Singh J, Cullen P, Hankins G, Lee WC, Donnelly J, et al: A kinase-focused compound collection: compilation and screening strategy. Chem Biol Drug Des. 2006, 67: 385-394. 10.1111\/j.1747-0285.2006.00396.x.","journal-title":"Chem Biol Drug Des"},{"key":"240_CR49","doi-asserted-by":"publisher","first-page":"309","DOI":"10.1038\/nrd773","volume":"1","author":"P Cohen","year":"2002","unstructured":"Cohen P: Protein kinases--the major drug targets of the twenty-first century?. Nat Rev Drug Discov. 2002, 1: 309-315. 10.1038\/nrd773.","journal-title":"Nat Rev Drug Discov"},{"key":"240_CR50","doi-asserted-by":"publisher","first-page":"1912","DOI":"10.1126\/science.1075762","volume":"298","author":"G Manning","year":"2002","unstructured":"Manning G, Whyte DB, Martinez R, Hunter T, Sudarsanam S: The protein kinase complement of the human genome. Science. 2002, 298: 1912-1934. 10.1126\/science.1075762.","journal-title":"Science"},{"key":"240_CR51","doi-asserted-by":"publisher","first-page":"57","DOI":"10.1016\/0014-5793(95)00580-3","volume":"369","author":"D Bossemeyer","year":"1995","unstructured":"Bossemeyer D: Protein kinases--structure and function. FEBS Lett. 1995, 369: 57-61. 10.1016\/0014-5793(95)00580-3.","journal-title":"FEBS Lett"},{"key":"240_CR52","doi-asserted-by":"publisher","first-page":"1418","DOI":"10.1021\/ci1001263","volume":"50","author":"F Milletti","year":"2010","unstructured":"Milletti F, Vulpetti A: Predicting polypharmacology by binding site similarity: from kinases to the protein universe. J Chem Inf Model. 2010, 50: 1418-1431. 10.1021\/ci1001263.","journal-title":"J Chem Inf Model"},{"key":"240_CR53","unstructured":"ChEMBL. [http:\/\/www.ebi.ac.uk\/chembldb]"},{"key":"240_CR54","unstructured":"National Cancer Institute. [http:\/\/dtp.nci.nih.gov\/webdata.html]"},{"key":"240_CR55","doi-asserted-by":"publisher","first-page":"1138","DOI":"10.1126\/science.1105511","volume":"306","author":"CP Austin","year":"2004","unstructured":"Austin CP, Brady LS, Insel TR, Collins FS: NIH Molecular Libraries Initiative. Science. 2004, 306: 1138-1139. 10.1126\/science.1105511.","journal-title":"Science"},{"key":"240_CR56","doi-asserted-by":"publisher","first-page":"815","DOI":"10.1021\/ci100023s","volume":"50","author":"K Ohno","year":"2010","unstructured":"Ohno K, Nagahara Y, Tsunoyama K, Orita M: Are there differences between launched drugs, clinical candidates, and commercially available compounds?. J Chem Inf Model. 2010, 50: 815-821. 10.1021\/ci100023s.","journal-title":"J Chem Inf Model"},{"key":"240_CR57","doi-asserted-by":"publisher","first-page":"177","DOI":"10.1021\/ci049714+","volume":"45","author":"JJ Irwin","year":"2005","unstructured":"Irwin JJ, Shoichet BK: ZINC--a free database of commercially available compounds for virtual screening. J Chem Inf Model. 2005, 45: 177-182. 10.1021\/ci049714+.","journal-title":"J Chem Inf Model"},{"key":"240_CR58","doi-asserted-by":"publisher","first-page":"W623","DOI":"10.1093\/nar\/gkp456","volume":"37","author":"Y Wang","year":"2009","unstructured":"Wang Y, Xiao J, Suzek TO, Zhang J, Wang J, Bryant SH: PubChem: a public information system for analyzing bioactivities of small molecules. Nucleic Acids Res. 2009, 37: W623-633. 10.1093\/nar\/gkp456.","journal-title":"Nucleic Acids Res"},{"key":"240_CR59","unstructured":"World Drug Index. 1999, Dervent Information: London, UK"},{"key":"240_CR60","unstructured":"The Molecular Operating Environment Version 2010.10, Chemical Computing Group Inc., 1010 Sherbrooke Street West, Suite 910, Montreal, Canada H3A 2R7, 2010. [http:\/\/www.chemcomp.com]"},{"key":"240_CR61","unstructured":"Pipeline Pilot, version 8.0. 2010, Accelrys San Diego, California, USA"},{"key":"240_CR62","doi-asserted-by":"publisher","first-page":"420","DOI":"10.1021\/cn100007x","volume":"1","author":"TT Wager","year":"2010","unstructured":"Wager TT, Chandrasekaran RY, Hou XT, Verhoest PR, Villalobos A, Will Y: Defining Desirable Central Nervous System Drug Space through the Alignment of Molecular Properties, in Vitro ADME, and Safety Attributes. ACS Chemical Neuroscience. 2010, 1: 420-434. 10.1021\/cn100007x.","journal-title":"ACS Chemical Neuroscience"},{"key":"240_CR63","doi-asserted-by":"publisher","first-page":"148","DOI":"10.1021\/ci100359a","volume":"51","author":"T Oashi","year":"2011","unstructured":"Oashi T, Ringer AL, Raman EP, Mackerell AD: Automated selection of compounds with physicochemical properties to maximize bioavailability and druglikeness. J Chem Inf Model. 2011, 51: 148-158. 10.1021\/ci100359a.","journal-title":"J Chem Inf Model"},{"key":"240_CR64","unstructured":"LigPrep, version 2.4.107. 2010, Schrodinger, LLC, New York, NY"},{"key":"240_CR65","unstructured":"Epik, version 2.1.209. 2010, Schrodinger, LLC, New York, NY"},{"key":"240_CR66","unstructured":"Glide, version 5.6.109. 2010, Schrodinger, LLC, New York, NY"},{"key":"240_CR67","unstructured":"ChemNavigator. [https:\/\/www.chemnavigator.com\/cnc\/products\/iRL.asp]"},{"key":"240_CR68","doi-asserted-by":"publisher","first-page":"3597","DOI":"10.1182\/blood-2002-07-2307","volume":"101","author":"AM O'Farrell","year":"2003","unstructured":"O'Farrell AM, Abrams TJ, Yuen HA, Ngai TJ, Louie SG, Yee KW, Wong LM, Hong W, Lee LB, Town A, et al: SU11248 is a novel FLT3 tyrosine kinase inhibitor with potent activity in vitro and in vivo. Blood. 2003, 101: 3597-3605. 10.1182\/blood-2002-07-2307.","journal-title":"Blood"},{"key":"240_CR69","doi-asserted-by":"publisher","first-page":"742","DOI":"10.1021\/ci100050t","volume":"50","author":"D Rogers","year":"2010","unstructured":"Rogers D, Hahn M: Extended-connectivity fingerprints. J Chem Inf Model. 2010, 50: 742-754. 10.1021\/ci100050t.","journal-title":"J Chem Inf Model"},{"key":"240_CR70","volume-title":"An Introduction To Medical Statistics","author":"JM Bland","year":"1995","unstructured":"Bland JM: An Introduction To Medical Statistics. 1995, Oxford: Oxford University Press, 2","edition":"2"},{"key":"240_CR71","doi-asserted-by":"publisher","DOI":"10.1002\/9781118165881","volume-title":"Nonparametric statistics for non-statisticians: a step-by-step approach","author":"GW Corder","year":"2009","unstructured":"Corder GW, Foreman DI: Nonparametric statistics for non-statisticians: a step-by-step approach. 2009, New York: Wiley"},{"key":"240_CR72","doi-asserted-by":"publisher","first-page":"11100","DOI":"10.1158\/0008-5472.CAN-06-2554","volume":"66","author":"AJ King","year":"2006","unstructured":"King AJ, Patrick DR, Batorsky RS, Ho ML, Do HT, Zhang SY, Kumar R, Rusnak DW, Takle AK, Wilson DM, et al: Demonstration of a genetic therapeutic index for tumors expressing oncogenic BRAF by the kinase inhibitor SB-590885. Cancer Res. 2006, 66: 11100-11105. 10.1158\/0008-5472.CAN-06-2554.","journal-title":"Cancer Res"},{"key":"240_CR73","doi-asserted-by":"publisher","first-page":"4664","DOI":"10.1016\/j.bmcl.2007.05.101","volume":"17","author":"JP Wu","year":"2007","unstructured":"Wu JP, Wang J, Abeywardane A, Andersen D, Emmanuel M, Gautschi E, Goldberg DR, Kashem MA, Lukas S, Mao W, et al: The discovery of carboline analogs as potent MAPKAP-K2 inhibitors. Bioorg Med Chem Lett. 2007, 17: 4664-4669. 10.1016\/j.bmcl.2007.05.101.","journal-title":"Bioorg Med Chem Lett"},{"key":"240_CR74","doi-asserted-by":"publisher","first-page":"3021","DOI":"10.1016\/S0960-894X(03)00638-3","volume":"13","author":"M Anderson","year":"2003","unstructured":"Anderson M, Beattie JF, Breault GA, Breed J, Byth KF, Culshaw JD, Ellston RP, Green S, Minshull CA, Norman RA, et al: Imidazo[1,2-a]pyridines: a potent and selective class of cyclin-dependent kinase inhibitors identified through structure-based hybridisation. Bioorg Med Chem Lett. 2003, 13: 3021-3026. 10.1016\/S0960-894X(03)00638-3.","journal-title":"Bioorg Med Chem Lett"}],"container-title":["Journal of Cheminformatics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1186\/1758-2946-4-4.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1186\/1758-2946-4-4\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1186\/1758-2946-4-4.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,9,1]],"date-time":"2021-09-01T18:26:16Z","timestamp":1630520776000},"score":1,"resource":{"primary":{"URL":"https:\/\/jcheminf.biomedcentral.com\/articles\/10.1186\/1758-2946-4-4"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2012,2,8]]},"references-count":74,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2012,12]]}},"alternative-id":["240"],"URL":"https:\/\/doi.org\/10.1186\/1758-2946-4-4","relation":{},"ISSN":["1758-2946"],"issn-type":[{"value":"1758-2946","type":"electronic"}],"subject":[],"published":{"date-parts":[[2012,2,8]]},"assertion":[{"value":"6 September 2011","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"8 February 2012","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"8 February 2012","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}}],"article-number":"4"}}