{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,12]],"date-time":"2026-02-12T12:10:46Z","timestamp":1770898246773,"version":"3.50.1"},"reference-count":61,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2016,3,15]],"date-time":"2016-03-15T00:00:00Z","timestamp":1458000000000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Cheminform"],"published-print":{"date-parts":[[2016,12]]},"DOI":"10.1186\/s13321-016-0126-6","type":"journal-article","created":{"date-parts":[[2016,3,18]],"date-time":"2016-03-18T16:12:03Z","timestamp":1458317523000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":30,"title":["A graph-based approach to construct target-focused libraries for virtual screening"],"prefix":"10.1186","volume":"8","author":[{"given":"Misagh","family":"Naderi","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Chris","family":"Alvin","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yun","family":"Ding","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Supratik","family":"Mukhopadhyay","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Michal","family":"Brylinski","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2016,3,15]]},"reference":[{"key":"126_CR1","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.ymeth.2014.12.012","volume":"71","author":"CH Leung","year":"2015","unstructured":"Leung CH, Ma DL (2015) Recent advances in virtual screening for drug discovery. Methods 71:1\u20133","journal-title":"Methods"},{"issue":"4","key":"126_CR2","first-page":"396","volume":"7","author":"AN Jain","year":"2004","unstructured":"Jain AN (2004) Virtual screening in lead discovery and optimization. Curr Opin Drug Discov Devel 7(4):396\u2013403","journal-title":"Curr Opin Drug Discov Devel"},{"issue":"23","key":"126_CR3","doi-asserted-by":"publisher","first-page":"2839","DOI":"10.2174\/09298673113209990001","volume":"20","author":"A Lavecchia","year":"2013","unstructured":"Lavecchia A, Giovanni C (2013) Virtual screening strategies in drug discovery: a critical review. Curr Med Chem 20(23):2839\u20132860","journal-title":"Curr Med Chem"},{"issue":"2","key":"126_CR4","doi-asserted-by":"publisher","first-page":"175","DOI":"10.1002\/(SICI)1099-1352(199603)9:2<175::AID-JMR260>3.0.CO;2-D","volume":"9","author":"DA Gschwend","year":"1996","unstructured":"Gschwend DA, Good AC, Kuntz ID (1996) Molecular docking towards drug discovery. J Mol Recognit 9(2):175\u2013186","journal-title":"J Mol Recognit"},{"issue":"10","key":"126_CR5","doi-asserted-by":"publisher","first-page":"1006","DOI":"10.2174\/156802607780906753","volume":"7","author":"C Cavasotto","year":"2007","unstructured":"Cavasotto C, Orry W (2007) Ligand docking and structure-based virtual screening in drug discovery. Curr Top Med Chem 7(10):1006\u20131014","journal-title":"Curr Top Med Chem"},{"issue":"10","key":"126_CR6","doi-asserted-by":"publisher","first-page":"1000","DOI":"10.2174\/138620709789824682","volume":"12","author":"BO Villoutreix","year":"2009","unstructured":"Villoutreix BO, Eudes R, Miteva MA (2009) Structure-based virtual ligand screening: recent success stories. Comb Chem High Throughput Screen 12(10):1000\u20131016","journal-title":"Comb Chem High Throughput Screen"},{"issue":"1","key":"126_CR7","doi-asserted-by":"publisher","first-page":"177","DOI":"10.1021\/ci049714+","volume":"45","author":"JJ Irwin","year":"2005","unstructured":"Irwin JJ, Shoichet BK (2005) ZINC: a free database of commercially available compounds for virtual screening. J Chem Inf Model 45(1):177\u2013182","journal-title":"J Chem Inf Model"},{"issue":"11","key":"126_CR8","doi-asserted-by":"publisher","first-page":"935","DOI":"10.1038\/nrd1549","volume":"3","author":"DB Kitchen","year":"2004","unstructured":"Kitchen DB, Decornez H, Furr JR, Bajorath J (2004) Docking and scoring in virtual screening for drug discovery: methods and applications. Nat Rev Drug Discov 3(11):935\u2013949","journal-title":"Nat Rev Drug Discov"},{"issue":"5\u20136","key":"126_CR9","doi-asserted-by":"publisher","first-page":"291","DOI":"10.1016\/j.drudis.2008.12.002","volume":"14","author":"I Akritopoulou-Zanze","year":"2009","unstructured":"Akritopoulou-Zanze I, Hajduk PJ (2009) Kinase-targeted libraries: the design and synthesis of novel, potent, and selective kinase inhibitors. Drug Discov Today 14(5\u20136):291\u2013297","journal-title":"Drug Discov Today"},{"issue":"5","key":"126_CR10","doi-asserted-by":"publisher","first-page":"495","DOI":"10.2174\/1386207043328625","volume":"7","author":"J Lowrie","year":"2004","unstructured":"Lowrie J, Delisle R, Hobbs D, Diller D (2004) The different strategies for designing GPCR and kinase targeted libraries. Comb Chem High Throughput Screen 7(5):495\u2013510","journal-title":"Comb Chem High Throughput Screen"},{"issue":"6","key":"126_CR11","doi-asserted-by":"publisher","first-page":"521","DOI":"10.2174\/138620711795767802","volume":"14","author":"C JohnHarris","year":"2011","unstructured":"JohnHarris C, Hill RD, Sheppard DW, Slater MJ, Stouten PFW (2011) The design and application of target-focused compound libraries. Comb Chem High Throughput Screen 14(6):521\u2013531","journal-title":"Comb Chem High Throughput Screen"},{"issue":"5\u20136","key":"126_CR12","doi-asserted-by":"publisher","first-page":"261","DOI":"10.1016\/S1359-6446(05)03717-7","volume":"11","author":"AJW Orry","year":"2006","unstructured":"Orry AJW, Abagyan RA, Cavasotto CN (2006) Structure-based development of target-specific compound libraries. Drug Discov Today 11(5\u20136):261\u2013266","journal-title":"Drug Discov Today"},{"issue":"6","key":"126_CR13","doi-asserted-by":"publisher","first-page":"2419","DOI":"10.1073\/pnas.97.6.2419","volume":"97","author":"DJ Maly","year":"2000","unstructured":"Maly DJ, Choong IC, Ellman JA (2000) Combinatorial target-guided ligand assembly: identification of potent subtype-selective c-Src inhibitors. Proc Natl Acad Sci USA 97(6):2419\u20132424","journal-title":"Proc Natl Acad Sci USA"},{"issue":"11","key":"126_CR14","doi-asserted-by":"publisher","first-page":"3124","DOI":"10.1021\/jm701367r","volume":"51","author":"R Gozalbes","year":"2008","unstructured":"Gozalbes R, Simon L, Froloff N, Sartori E, Monteils C, Baudelle R (2008) Development and experimental validation of a docking strategy for the generation of kinase-targeted libraries. J Med Chem 51(11):3124\u20133132","journal-title":"J Med Chem"},{"issue":"7","key":"126_CR15","doi-asserted-by":"publisher","first-page":"2353","DOI":"10.1021\/jm051209w","volume":"49","author":"JKO Alvesalo","year":"2006","unstructured":"Alvesalo JKO, Siiskonen A, Vainio MJ, Tammela PSM, Vuorela PM (2006) Similarity based virtual screening: a tool for targeted library design. J Med Chem 49(7):2353\u20132356","journal-title":"J Med Chem"},{"issue":"2","key":"126_CR16","doi-asserted-by":"publisher","first-page":"181","DOI":"10.1002\/cmdc.200500005","volume":"1","author":"S Renner","year":"2006","unstructured":"Renner S, Schneider G (2006) Scaffold-hopping potential of ligand-based similarity concepts. ChemMedChem 1(2):181\u2013185","journal-title":"ChemMedChem"},{"issue":"4","key":"126_CR17","doi-asserted-by":"publisher","first-page":"4021","DOI":"10.3390\/molecules19044021","volume":"19","author":"M Brylinski","year":"2014","unstructured":"Brylinski M, Waldrop G (2014) Computational redesign of bacterial biotin carboxylase inhibitors using structure-based virtual screening of combinatorial libraries. Molecules 19(4):4021\u20134045","journal-title":"Molecules"},{"issue":"1","key":"126_CR18","doi-asserted-by":"publisher","first-page":"3","DOI":"10.2174\/156802606775193310","volume":"6","author":"A-D Gorse","year":"2006","unstructured":"Gorse A-D (2006) Diversity in medicinal chemistry space. Curr Top Med Chem 6(1):3\u201318","journal-title":"Curr Top Med Chem"},{"issue":"7019","key":"126_CR19","doi-asserted-by":"publisher","first-page":"824","DOI":"10.1038\/nature03192","volume":"432","author":"CM Dobson","year":"2004","unstructured":"Dobson CM (2004) Chemical space and biology. Nature 432(7019):824\u2013828","journal-title":"Nature"},{"key":"126_CR20","volume-title":"Automated planning: theory and practice","author":"P Traverso","year":"2004","unstructured":"Traverso P, Ghallab M, Nau D (2004) Automated planning: theory and practice. Morgan Kauffman, Burlington, MA"},{"key":"126_CR21","doi-asserted-by":"crossref","unstructured":"Alvin C, Gulwani S, Majumdar R, Mukhopadhyay S (2014) Synthesis of Geometry Proof Problems. In: Proc AAAI 2014, pp 245\u2013252","DOI":"10.1609\/aaai.v28i1.8745"},{"key":"126_CR22","unstructured":"Chu T-A (1987) Synthesis of self-timed VLSI circuits from graph-theoretic specifications. Ph.D. Thesis. Massachusetts Institute of Technology, Department Electrical Engineering and Computer Science"},{"issue":"1\u20134","key":"126_CR23","doi-asserted-by":"publisher","first-page":"451","DOI":"10.1007\/BF01762126","volume":"3","author":"F Afrati","year":"1988","unstructured":"Afrati F, Papadimitriou CH, Papageorgiou G (1988) The synthesis of communication protocols. Algorithmica 3(1\u20134):451\u2013472","journal-title":"Algorithmica"},{"issue":"15","key":"126_CR24","doi-asserted-by":"publisher","first-page":"2887","DOI":"10.1021\/jm9602928","volume":"39","author":"GW Bemis","year":"1996","unstructured":"Bemis GW, Murcko MA (1996) The properties of known drugs. 1. Molecular frameworks. J Med Chem 39(15):2887\u20132893","journal-title":"J Med Chem"},{"issue":"6","key":"126_CR25","doi-asserted-by":"publisher","first-page":"583","DOI":"10.1023\/A:1008048003720","volume":"12","author":"E Estrada","year":"1998","unstructured":"Estrada E, Pe\u00f1a A, Garc\u00eda-Domenech R (1998) Designing sedative\/hypnotic compounds from a novel substructural graph-theoretical approach. J Comput Aided Mol Des 12(6):583\u2013595","journal-title":"J Comput Aided Mol Des"},{"issue":"4","key":"126_CR26","doi-asserted-by":"publisher","first-page":"447","DOI":"10.1016\/S1367-5931(02)00341-1","volume":"6","author":"HA Carlson","year":"2002","unstructured":"Carlson HA (2002) Protein flexibility and drug design: how to hit a moving target. Curr Opin Chem Biol 6(4):447\u2013452","journal-title":"Curr Opin Chem Biol"},{"issue":"9","key":"126_CR27","doi-asserted-by":"publisher","first-page":"653","DOI":"10.1016\/S1359-6446(05)03420-3","volume":"10","author":"Y Nikolsky","year":"2005","unstructured":"Nikolsky Y, Nikolskaya T, Bugrim A (2005) Biological networks and analysis of experimental data in drug discovery. Drug Discov Today 10(9):653\u2013662","journal-title":"Drug Discov Today"},{"issue":"1","key":"126_CR28","doi-asserted-by":"publisher","first-page":"e84912","DOI":"10.1371\/journal.pone.0084912","volume":"9","author":"R Gramatica","year":"2014","unstructured":"Gramatica R, Di Matteo T, Giorgetti S, Barbiani M, Bevec D, Aste T (2014) Graph theory enables drug repurposing\u2014how a mathematical model can drive the discovery of hidden mechanisms of action. PLoS One 9(1):e84912","journal-title":"PLoS One"},{"issue":"8","key":"126_CR29","doi-asserted-by":"publisher","first-page":"982","DOI":"10.1002\/jcc.540100804","volume":"10","author":"M Clark","year":"1989","unstructured":"Clark M, Cramer RD, Van Opdenbosch N (1989) Validation of the general purpose tripos 5.2 force field. J Comput Chem 10(8):982\u20131012","journal-title":"J Comput Chem"},{"issue":"1\u20133","key":"126_CR30","doi-asserted-by":"publisher","first-page":"3","DOI":"10.1016\/S0169-409X(00)00129-0","volume":"46","author":"CA Lipinski","year":"2001","unstructured":"Lipinski CA, Lombardo F, Dominy BW, Feeney PJ (2001) Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev 46(1\u20133):3\u201326","journal-title":"Adv Drug Deliv Rev"},{"issue":"7","key":"126_CR31","doi-asserted-by":"publisher","first-page":"422","DOI":"10.1145\/362686.362692","volume":"13","author":"HB Burton","year":"1970","unstructured":"Burton HB (1970) Space\/time trade-offs in hash coding with allowable errors. Commun ACM 13(7):422\u2013426","journal-title":"Commun ACM"},{"key":"126_CR32","unstructured":"Anderson E, Veith G, Weininger D (1987) SMILES: a line notation and computerized interpreter for chemical structures. In: Duluth, MN, U.S. EPA, Environmental Research Laboratory-Duluth"},{"issue":"14","key":"126_CR33","doi-asserted-by":"publisher","first-page":"6582","DOI":"10.1021\/jm300687e","volume":"55","author":"MM Mysinger","year":"2012","unstructured":"Mysinger MM, Carchia M, Irwin JJ, Shoichet BK (2012) Directory of Useful Decoys, Enhanced (DUD-E): better ligands and decoys for better benchmarking. J Med Chem 55(14):6582\u20136594","journal-title":"J Med Chem"},{"key":"126_CR34","unstructured":"Tanimoto TT (1958) An elementary mathematical theory of classification and prediction. In: vol 0. IBM Internal Report"},{"key":"126_CR35","doi-asserted-by":"publisher","first-page":"20","DOI":"10.1186\/s13321-015-0069-3","volume":"7","author":"D Bajusz","year":"2015","unstructured":"Bajusz D, R\u00e1cz A, H\u00e9berger K (2015) Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations? J Cheminform 7:20","journal-title":"J Cheminform"},{"issue":"3","key":"126_CR36","doi-asserted-by":"publisher","first-page":"702","DOI":"10.1021\/ci000150t","volume":"41","author":"JH Voigt","year":"2001","unstructured":"Voigt JH, Bienfait B, Wang S, Nicklaus MC (2001) Comparison of the NCI open database with seven large chemical structural databases. J Chem Inf Comput Sci 41(3):702\u2013712","journal-title":"J Chem Inf Comput Sci"},{"key":"126_CR37","doi-asserted-by":"publisher","first-page":"33","DOI":"10.1186\/1758-2946-3-33","volume":"3","author":"NM O\u2019Boyle","year":"2011","unstructured":"O\u2019Boyle NM, Banck M, James CA, Morley C, Vandermeersch T, Hutchison GR (2011) Open Babel: an open chemical toolbox. J Cheminform 3:33","journal-title":"J Cheminform"},{"issue":"8","key":"126_CR38","doi-asserted-by":"publisher","first-page":"1775","DOI":"10.1021\/ci2001023","volume":"51","author":"T Kawabata","year":"2011","unstructured":"Kawabata T (2011) Build-up algorithm for atomic correspondence between chemical structures. J Chem Inf Model 51(8):1775\u20131787","journal-title":"J Chem Inf Model"},{"issue":"7","key":"126_CR39","doi-asserted-by":"publisher","first-page":"1850","DOI":"10.1021\/ci500006d","volume":"54","author":"T Kawabata","year":"2014","unstructured":"Kawabata T, Nakamura H (2014) 3D flexible alignment using 2D maximum common substructure: dependence of prediction accuracy on target-reference chemical similarity. J Chem Inf Model 54(7):1850\u20131863","journal-title":"J Chem Inf Model"},{"issue":"11","key":"126_CR40","doi-asserted-by":"publisher","first-page":"3097","DOI":"10.1021\/ci400510e","volume":"53","author":"M Brylinski","year":"2013","unstructured":"Brylinski M (2013) Nonlinear scoring functions for similarity-based ligand docking and binding affinity prediction. J Chem Inf Model 53(11):3097\u20133112","journal-title":"J Chem Inf Model"},{"issue":"3","key":"126_CR41","doi-asserted-by":"publisher","first-page":"e58321","DOI":"10.1371\/journal.pone.0058321","volume":"8","author":"S Vilar","year":"2013","unstructured":"Vilar S, Uriarte E, Santana L, Tatonetti NP, Friedman C (2013) Detection of drug\u2013drug interactions by modeling interaction profile fingerprints. PLoS One 8(3):e58321","journal-title":"PLoS One"},{"issue":"4","key":"126_CR42","doi-asserted-by":"publisher","first-page":"724","DOI":"10.1021\/tx900451r","volume":"23","author":"AD Rodgers","year":"2010","unstructured":"Rodgers AD, Zhu H, Fourches D, Rusyn I, Tropsha A (2010) Modeling liver-related adverse effects of drugs using knearest neighbor quantitative structure-activity relationship method. Chem Res Toxicol 23(4):724\u2013732","journal-title":"Chem Res Toxicol"},{"issue":"2","key":"126_CR43","doi-asserted-by":"publisher","first-page":"607","DOI":"10.1016\/S0022-2836(02)01408-0","volume":"326","author":"M Hendlich","year":"2003","unstructured":"Hendlich M, Bergner A, Gunther J, Klebe G (2003) Relibase: design and development of a database for comprehensive analysis of protein\u2013ligand interactions. J Mol Biol 326(2):607\u2013620","journal-title":"J Mol Biol"},{"issue":"1","key":"126_CR44","doi-asserted-by":"publisher","first-page":"8","DOI":"10.1186\/1758-2946-1-8","volume":"1","author":"P Ertl","year":"2009","unstructured":"Ertl P, Schuffenhauer A (2009) Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions. J Cheminform 1(1):8","journal-title":"J Cheminform"},{"issue":"Database issue","key":"126_CR45","doi-asserted-by":"publisher","first-page":"D668","DOI":"10.1093\/nar\/gkj067","volume":"34","author":"DS Wishart","year":"2006","unstructured":"Wishart DS, Knox C, Guo AC, Shrivastava S, Hassanali M, Stothard P, Chang Z, Woolsey J (2006) DrugBank: a comprehensive resource for in silico drug discovery and exploration. Nucleic Acids Res 34(Database issue):D668\u2013D672","journal-title":"Nucleic Acids Res"},{"key":"126_CR46","unstructured":"WDI\u2014Derwent World Drug Index, version 2007.04. http:\/\/www.thomsonreuters.com\/"},{"key":"126_CR47","unstructured":"MDDR\u2014MDL Drug Data Report, version 2007.2. http:\/\/lifesciences.thomsonreuters.com\/prous"},{"issue":"3","key":"126_CR48","doi-asserted-by":"publisher","first-page":"439","DOI":"10.1021\/np3006875","volume":"76","author":"M Valli","year":"2013","unstructured":"Valli M, dos Santos RN, Figueira LD, Nakajima CH, Castro-Gamboa I, Andricopulo AD, Bolzani VS (2013) Development of a natural products database from the biodiversity of Brazil. J Nat Prod 76(3):439\u2013444","journal-title":"J Nat Prod"},{"issue":"4","key":"126_CR49","doi-asserted-by":"publisher","first-page":"e62839","DOI":"10.1371\/journal.pone.0062839","volume":"8","author":"J Gu","year":"2013","unstructured":"Gu J, Gui Y, Chen L, Yuan G, Lu HZ, Xu X (2013) Use of natural products as chemical library for drug discovery and network pharmacology. PLoS One 8(4):e62839","journal-title":"PLoS One"},{"key":"126_CR50","unstructured":"CRC Dictionary of Natural Products, v 15.1. http:\/\/dnp.chemnetbase.com"},{"issue":"3","key":"126_CR51","doi-asserted-by":"publisher","first-page":"722","DOI":"10.1021\/ar500432k","volume":"48","author":"JL Reymond","year":"2015","unstructured":"Reymond JL (2015) The chemical space project. Acc Chem Res 48(3):722\u2013730","journal-title":"Acc Chem Res"},{"issue":"1","key":"126_CR52","doi-asserted-by":"publisher","first-page":"49","DOI":"10.1021\/ci400418c","volume":"54","author":"K Kawai","year":"2014","unstructured":"Kawai K, Nagata N, Takahashi Y (2014) De novo design of drug-like molecules by a fragment-based molecular evolutionary approach. J Chem Inf Model 54(1):49\u201356","journal-title":"J Chem Inf Model"},{"issue":"3","key":"126_CR53","doi-asserted-by":"publisher","first-page":"e1002397","DOI":"10.1371\/journal.pcbi.1002397","volume":"8","author":"JD Durrant","year":"2012","unstructured":"Durrant JD, McCammon JA (2012) AutoClickChem: click chemistry in silico. PLoS Comput Biol 8(3):e1002397","journal-title":"PLoS Comput Biol"},{"issue":"7","key":"126_CR54","doi-asserted-by":"publisher","first-page":"1630","DOI":"10.1021\/ci9000458","volume":"49","author":"PS Kutchukian","year":"2009","unstructured":"Kutchukian PS, Lou D, Shakhnovich EI (2009) FOG: fragment optimized growth algorithm for the de novo generation of molecules occupying druglike chemical space. J Chem Inf Model 49(7):1630\u20131642","journal-title":"J Chem Inf Model"},{"key":"126_CR55","doi-asserted-by":"publisher","first-page":"103","DOI":"10.1007\/978-1-4612-1480-9_9","volume-title":"Rational drug design","author":"R Bohacek","year":"1999","unstructured":"Bohacek R, McMartin C, Glunz P, Rich D (1999) Growmol, a de novo computer program, and its application to thermolysin and pepsin: results of the design and synthesis of a novel inhibitor. In: Truhlar D, Howe WJ, Hopfinger A, Blaney J, Dammkoehler R (eds) Rational drug design, vol 108. Springer, New York, pp 103\u2013114"},{"issue":"1","key":"126_CR56","doi-asserted-by":"publisher","first-page":"61","DOI":"10.1007\/BF00124387","volume":"6","author":"HJ Bohm","year":"1992","unstructured":"Bohm HJ (1992) The computer program LUDI: a new method for the de novo design of enzyme inhibitors. J Comput Aided Mol Des 6(1):61\u201378","journal-title":"J Comput Aided Mol Des"},{"issue":"1","key":"126_CR57","doi-asserted-by":"publisher","first-page":"29","DOI":"10.1002\/prot.340110104","volume":"11","author":"A Miranker","year":"1991","unstructured":"Miranker A, Karplus M (1991) Functionality maps of binding sites: a multiple copy simultaneous search method. Proteins 11(1):29\u201334","journal-title":"Proteins"},{"issue":"2","key":"126_CR58","doi-asserted-by":"publisher","first-page":"127","DOI":"10.1007\/BF00126441","volume":"7","author":"V Gillet","year":"1993","unstructured":"Gillet V, Johnson AP, Mata P, Sike S, Williams P (1993) SPROUT: a program for structure generation. J Comput Aided Mol Des 7(2):127\u2013153","journal-title":"J Comput Aided Mol Des"},{"issue":"13","key":"126_CR59","doi-asserted-by":"publisher","first-page":"2770","DOI":"10.1021\/jm0105833","volume":"45","author":"AV Ishchenko","year":"2002","unstructured":"Ishchenko AV, Shakhnovich EI (2002) SMall Molecule Growth 2001 (SMoG2001): an improved knowledge-based scoring function for protein-ligand interactions. J Med Chem 45(13):2770\u20132780","journal-title":"J Med Chem"},{"issue":"8","key":"126_CR60","doi-asserted-by":"publisher","first-page":"775","DOI":"10.1016\/j.jmgm.2010.02.002","volume":"28","author":"Q Huang","year":"2010","unstructured":"Huang Q, Li LL, Yang SY (2010) PhDD: a new pharmacophore-based de novo design method of drug-like molecules combined with assessment of synthetic accessibility. J Mol Graph Model 28(8):775\u2013787","journal-title":"J Mol Graph Model"},{"issue":"19","key":"126_CR61","doi-asserted-by":"publisher","first-page":"7296","DOI":"10.1021\/ja401184g","volume":"135","author":"AM Virshup","year":"2013","unstructured":"Virshup AM, Contreras-Garcia J, Wipf P, Yang W, Beratan DN (2013) Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds. J Am Chem Soc 135(19):7296\u20137303","journal-title":"J Am Chem Soc"}],"container-title":["Journal of Cheminformatics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1186\/s13321-016-0126-6.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1186\/s13321-016-0126-6\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1186\/s13321-016-0126-6","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1186\/s13321-016-0126-6.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,8,17]],"date-time":"2023-08-17T07:51:17Z","timestamp":1692258677000},"score":1,"resource":{"primary":{"URL":"https:\/\/jcheminf.biomedcentral.com\/articles\/10.1186\/s13321-016-0126-6"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2016,3,15]]},"references-count":61,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2016,12]]}},"alternative-id":["126"],"URL":"https:\/\/doi.org\/10.1186\/s13321-016-0126-6","relation":{},"ISSN":["1758-2946"],"issn-type":[{"value":"1758-2946","type":"electronic"}],"subject":[],"published":{"date-parts":[[2016,3,15]]},"assertion":[{"value":"13 October 2015","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"3 March 2016","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"15 March 2016","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}}],"article-number":"14"}}