{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,20]],"date-time":"2026-06-20T04:53:08Z","timestamp":1781931188850,"version":"3.54.5"},"reference-count":57,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2017,5,15]],"date-time":"2017-05-15T00:00:00Z","timestamp":1494806400000},"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":[[2017,12]]},"DOI":"10.1186\/s13321-017-0216-0","type":"journal-article","created":{"date-parts":[[2017,5,15]],"date-time":"2017-05-15T16:05:05Z","timestamp":1494864305000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":30,"title":["Searching for bioactive conformations of drug-like ligands with current force fields: how good are we?"],"prefix":"10.1186","volume":"9","author":[{"given":"Oya","family":"G\u00fcrsoy","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Martin","family":"Smie\u0161ko","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2017,5,15]]},"reference":[{"issue":"1","key":"216_CR1","doi-asserted-by":"publisher","first-page":"235","DOI":"10.1093\/nar\/28.1.235","volume":"28","author":"HM Berman","year":"2000","unstructured":"Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H et al (2000) The Protein Data Bank. Nucleic Acids Res 28(1):235\u2013242","journal-title":"Nucleic Acids Res"},{"key":"216_CR2","unstructured":"RCSB Protein Data Bank\u2014RCSB PDB [Internet]. [cited 2017 Mar 26]. http:\/\/www.rcsb.org\/pdb\/home\/home.do"},{"issue":"4","key":"216_CR3","doi-asserted-by":"publisher","first-page":"534","DOI":"10.1021\/ci100015j","volume":"50","author":"KS Watts","year":"2010","unstructured":"Watts KS, Dalal P, Murphy RB, Sherman W, Friesner RA, Shelley JC (2010) ConfGen: a conformational search method for efficient generation of bioactive conformers. J Chem Inf Model 50(4):534\u2013546","journal-title":"J Chem Inf Model"},{"issue":"6","key":"216_CR4","doi-asserted-by":"publisher","first-page":"1415","DOI":"10.1021\/ci400098y","volume":"53","author":"M Smie\u0161ko","year":"2013","unstructured":"Smie\u0161ko M (2013) DOLINA\u2013docking based on a local induced-fit algorithm: application toward small-molecule binding to nuclear receptors. J Chem Inf Model 53(6):1415\u20131423","journal-title":"J Chem Inf Model"},{"issue":"2","key":"216_CR5","doi-asserted-by":"publisher","first-page":"153","DOI":"10.1007\/BF00119865","volume":"8","author":"MD Miller","year":"1994","unstructured":"Miller MD, Kearsley SK, Underwood DJ, Sheridan RP (1994) FLOG: a system to select \u201cquasi-flexible\u201d ligands complementary to a receptor of known three-dimensional structure. J Comput Aided Mol Des 8(2):153\u2013174","journal-title":"J Comput Aided Mol Des"},{"issue":"5","key":"216_CR6","doi-asserted-by":"publisher","first-page":"411","DOI":"10.1023\/A:1011115820450","volume":"15","author":"TJ Ewing","year":"2001","unstructured":"Ewing TJ, Makino S, Skillman AG, Kuntz ID (2001) DOCK, 4.0: search strategies for automated molecular docking of flexible molecule databases. J Comput Aided Mol Des 15(5):411\u2013428","journal-title":"J Comput Aided Mol Des"},{"issue":"6","key":"216_CR7","doi-asserted-by":"publisher","first-page":"730","DOI":"10.1002\/jcc.540130608","volume":"13","author":"AR Leach","year":"1992","unstructured":"Leach AR, Kuntz ID (1992) Conformational analysis of flexible ligands in macromolecular receptor sites. J Comput Chem 13(6):730\u2013748","journal-title":"J Comput Chem"},{"issue":"2","key":"216_CR8","doi-asserted-by":"publisher","first-page":"146","DOI":"10.2174\/157340911795677602","volume":"7","author":"X-Y Meng","year":"2011","unstructured":"Meng X-Y, Zhang H-X, Mezei M, Cui M (2011) Molecular docking: a powerful approach for structure-based drug discovery. Curr Comput Aided Drug Des 7(2):146\u2013157","journal-title":"Curr Comput Aided Drug Des"},{"issue":"7","key":"216_CR9","doi-asserted-by":"publisher","first-page":"1739","DOI":"10.1021\/jm0306430","volume":"47","author":"RA Friesner","year":"2004","unstructured":"Friesner RA, Banks JL, Murphy RB, Halgren TA, Klicic JJ, Mainz DT et al (2004) Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy. J Med Chem 47(7):1739\u20131749","journal-title":"J Med Chem"},{"issue":"7","key":"216_CR10","doi-asserted-by":"publisher","first-page":"1750","DOI":"10.1021\/jm030644s","volume":"47","author":"TA Halgren","year":"2004","unstructured":"Halgren TA, Murphy RB, Friesner RA, Beard HS, Frye LL, Pollard WT et al (2004) Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening. J Med Chem 47(7):1750\u20131759","journal-title":"J Med Chem"},{"issue":"1","key":"216_CR11","doi-asserted-by":"publisher","first-page":"198","DOI":"10.1016\/j.jmgm.2006.06.002","volume":"26","author":"Z Zsoldos","year":"2007","unstructured":"Zsoldos Z, Reid D, Simon A, Sadjad SB, Johnson AP (2007) eHiTS: a new fast, exhaustive flexible ligand docking system. J Mol Graph Model 26(1):198\u2013212","journal-title":"J Mol Graph Model"},{"issue":"2","key":"216_CR12","doi-asserted-by":"crossref","first-page":"183","DOI":"10.1002\/jmr.981","volume":"23","author":"D Huang","year":"2010","unstructured":"Huang D, Caflisch A (2010) Library screening by fragment-based docking. J Mol Recognit 23(2):183\u2013193","journal-title":"J Mol Recognit"},{"issue":"11\u201312","key":"216_CR13","doi-asserted-by":"publisher","first-page":"444","DOI":"10.1016\/j.drudis.2010.03.013","volume":"15","author":"S-Y Yang","year":"2010","unstructured":"Yang S-Y (2010) Pharmacophore modeling and applications in drug discovery: challenges and recent advances. Drug Discov Today 15(11\u201312):444\u2013450","journal-title":"Drug Discov Today"},{"issue":"4","key":"216_CR14","doi-asserted-by":"publisher","first-page":"e245","DOI":"10.1016\/j.ddtec.2010.10.003","volume":"7","author":"CH Schwab","year":"2010","unstructured":"Schwab CH (2010) Conformations and 3D pharmacophore searching. Drug Discov Today Technol 7(4):e245\u2013e253","journal-title":"Drug Discov Today Technol"},{"issue":"10","key":"216_CR15","doi-asserted-by":"publisher","first-page":"1690","DOI":"10.1002\/cmdc.201390041","volume":"8","author":"C Sch\u00e4rfer","year":"2013","unstructured":"Sch\u00e4rfer C, Schulz-Gasch T, Hert J, Heinzerling L, Schulz B, Inhester T et al (2013) CONFECT: conformations from an expert collection of torsion patterns. ChemMedChem 8(10):1690\u20131700","journal-title":"ChemMedChem"},{"issue":"2","key":"216_CR16","doi-asserted-by":"publisher","first-page":"165","DOI":"10.1007\/s10822-014-9813-4","volume":"29","author":"D Cappel","year":"2015","unstructured":"Cappel D, Dixon SL, Sherman W, Duan J (2015) Exploring conformational search protocols for ligand-based virtual screening and 3-D QSAR modeling. J Comput Aided Mol Des 29(2):165\u2013182","journal-title":"J Comput Aided Mol Des"},{"issue":"10","key":"216_CR17","doi-asserted-by":"publisher","first-page":"2303","DOI":"10.1021\/ci9002415","volume":"49","author":"A Griewel","year":"2009","unstructured":"Griewel A, Kayser O, Schlosser J, Rarey M (2009) Conformational sampling for large-scale virtual screening: accuracy versus ensemble size. J Chem Inf Model 49(10):2303\u20132311","journal-title":"J Chem Inf Model"},{"issue":"4","key":"216_CR18","doi-asserted-by":"publisher","first-page":"1000","DOI":"10.1021\/ci00020a039","volume":"34","author":"J Sadowski","year":"1994","unstructured":"Sadowski J, Gasteiger J, Klebe G (1994) Comparison of automatic three-dimensional model builders using 639 X-ray structures. J Chem Inf Comput Sci 34(4):1000\u20131008","journal-title":"J Chem Inf Comput Sci"},{"key":"216_CR19","unstructured":"CORINA Classic\u2014High-Quality 3D Molecular Models | MN-AM [Internet]. [cited 2017 Mar 27]. https:\/\/www.mn-am.com\/products\/corina"},{"issue":"4","key":"216_CR20","doi-asserted-by":"publisher","first-page":"572","DOI":"10.1021\/ci100031x","volume":"50","author":"PCD Hawkins","year":"2010","unstructured":"Hawkins PCD, Skillman AG, Warren GL, Ellingson BA, Stahl MT (2010) Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database. J Chem Inf Model 50(4):572\u2013584","journal-title":"J Chem Inf Model"},{"issue":"5","key":"216_CR21","doi-asserted-by":"publisher","first-page":"449","DOI":"10.1016\/S1093-3263(02)00204-8","volume":"21","author":"J Bostr\u00f6m","year":"2003","unstructured":"Bostr\u00f6m J, Greenwood JR, Gottfries J (2003) Assessing the performance of OMEGA with respect to retrieving bioactive conformations. J Mol Graph Model 21(5):449\u2013462","journal-title":"J Mol Graph Model"},{"issue":"6","key":"216_CR22","doi-asserted-by":"publisher","first-page":"2462","DOI":"10.1021\/ci6005646","volume":"47","author":"MJ Vainio","year":"2007","unstructured":"Vainio MJ, Johnson MS (2007) Generating conformer ensembles using a multiobjective genetic algorithm. J Chem Inf Model 47(6):2462\u20132474","journal-title":"J Chem Inf Model"},{"key":"216_CR23","unstructured":"RDKit [Internet]. [cited 2017 Mar 27]. http:\/\/www.rdkit.org\/"},{"key":"216_CR24","unstructured":"BIOVIA Discovery Studio | Pharmacophore and Ligand-Based Design [Internet]. [cited 2017 Mar 27]. http:\/\/accelrys.com\/products\/collaborative-science\/biovia-discovery-studio\/pharmacophore-and-ligand-based-design.html"},{"key":"216_CR25","unstructured":"MOE: Molecular Operating Environment [Internet]. [cited 2017 Mar 27]. https:\/\/www.chemcomp.com\/MOE-Molecular_Operating_Environment.htm"},{"key":"216_CR26","unstructured":"Schr\u00f6dinger Release 2015-4: MacroModel, version 11.0, Schr\u00f6dinger, LLC, New York, NY, 2015"},{"issue":"5","key":"216_CR27","doi-asserted-by":"publisher","first-page":"822","DOI":"10.1021\/ci100026x","volume":"50","author":"I-J Chen","year":"2010","unstructured":"Chen I-J, Foloppe N (2010) Drug-like bioactive structures and conformational coverage with the LigPrep\/ConfGen suite: comparison to programs MOE and catalyst. J Chem Inf Model 50(5):822\u2013839","journal-title":"J Chem Inf Model"},{"issue":"20","key":"216_CR28","doi-asserted-by":"publisher","first-page":"5357","DOI":"10.1021\/jp5014785","volume":"118","author":"P \u00c9cija","year":"2014","unstructured":"\u00c9cija P, Evangelisti L, Vallejo M, Basterretxea FJ, Lesarri A, Casta\u00f1o F et al (2014) Conformational flexibility of mephenesin. J Phys Chem B 118(20):5357\u20135364","journal-title":"J Phys Chem B"},{"issue":"5","key":"216_CR29","doi-asserted-by":"publisher","first-page":"1777","DOI":"10.1021\/jm401338c","volume":"57","author":"SR LaPlante","year":"2014","unstructured":"LaPlante SR, Nar H, Lemke CT, Jakalian A, Aubry N, Kawai SH (2014) Ligand bioactive conformation plays a critical role in the design of drugs that target the hepatitis C virus NS3 protease. J Med Chem 57(5):1777\u20131789","journal-title":"J Med Chem"},{"issue":"10","key":"216_CR30","doi-asserted-by":"publisher","first-page":"2680","DOI":"10.1021\/ci5001696","volume":"54","author":"KS Watts","year":"2014","unstructured":"Watts KS, Dalal P, Tebben AJ, Cheney DL, Shelley JC (2014) Macrocycle conformational sampling with MacroModel. J Chem Inf Model 54(10):2680\u20132696","journal-title":"J Chem Inf Model"},{"issue":"1","key":"216_CR31","doi-asserted-by":"publisher","first-page":"85","DOI":"10.1002\/ddr.20405","volume":"72","author":"I-J Chen","year":"2011","unstructured":"Chen I-J, Foloppe N (2011) Is conformational sampling of drug-like molecules a solved problem? Drug Dev Res 72(1):85\u201394","journal-title":"Drug Dev Res"},{"issue":"9","key":"216_CR32","doi-asserted-by":"publisher","first-page":"1773","DOI":"10.1021\/ci800130k","volume":"48","author":"I-J Chen","year":"2008","unstructured":"Chen I-J, Foloppe N (2008) Conformational sampling of druglike molecules with moe and catalyst: implications for pharmacophore modeling and virtual screening. J Chem Inf Model 48(9):1773\u20131791","journal-title":"J Chem Inf Model"},{"key":"216_CR33","doi-asserted-by":"publisher","first-page":"545","DOI":"10.1186\/1471-2105-11-545","volume":"11","author":"F Bai","year":"2010","unstructured":"Bai F, Liu X, Li J, Zhang H, Jiang H, Wang X et al (2010) Bioactive conformational generation of small molecules: a comparative analysis between force-field and multiple empirical criteria based methods. BMC Bioinform 11:545","journal-title":"BMC Bioinform"},{"issue":"6","key":"216_CR34","doi-asserted-by":"publisher","first-page":"2279","DOI":"10.1007\/s00894-014-2279-4","volume":"20","author":"C Dong","year":"2014","unstructured":"Dong C, Yong-Zhi L, Zhi-Chao W, Bo L (2014) Performance of four different force fields for simulations of dipeptide conformations: GlyGly, GlyGly-, GlyGly \u00b7 Cl-, GlyGly \u00b7 Na\u00a0+\u00a0and GlyGly \u00b7 (H2O)2. J Mol Model 20(6):2279","journal-title":"J Mol Model"},{"issue":"5","key":"216_CR35","doi-asserted-by":"publisher","first-page":"1146","DOI":"10.1021\/ci2004658","volume":"52","author":"J-P Ebejer","year":"2012","unstructured":"Ebejer J-P, Morris GM, Deane CM (2012) Freely available conformer generation methods: how good are they? J Chem Inf Model 52(5):1146\u20131158","journal-title":"J Chem Inf Model"},{"issue":"Database issue","key":"216_CR36","doi-asserted-by":"publisher","first-page":"D211","DOI":"10.1093\/nar\/gkh078","volume":"32","author":"A Golovin","year":"2004","unstructured":"Golovin A, Oldfield TJ, Tate JG, Velankar S, Barton GJ, Boutselakis H et al (2004) E-MSD: an integrated data resource for bioinformatics. Nucleic Acids Res 32(Database issue):D211\u2013D216","journal-title":"Nucleic Acids Res"},{"key":"216_CR37","unstructured":"wwPDB ligand dictionary resources [Internet]. [cited 2017 Mar 27]. ftp.ebi.ac.uk\/pub\/databases\/msd\/pdbechem\/readme.htm"},{"key":"216_CR38","doi-asserted-by":"crossref","unstructured":"Schr\u00f6dinger Release 2015-4: Epik, version 3.4, Schr\u00f6dinger, LLC, New York, NY, 2015","DOI":"10.1063\/pt.5.031026"},{"issue":"1","key":"216_CR39","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 (1997) Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev 23(1):3\u201325","journal-title":"Adv Drug Deliv Rev"},{"issue":"12","key":"216_CR40","doi-asserted-by":"publisher","first-page":"2615","DOI":"10.1021\/jm020017n","volume":"45","author":"DF Veber","year":"2002","unstructured":"Veber DF, Johnson SR, Cheng H-Y, Smith BR, Ward KW, Kopple KD (2002) Molecular properties that influence the oral bioavailability of drug candidates. J Med Chem 45(12):2615\u20132623","journal-title":"J Med Chem"},{"issue":"9","key":"216_CR41","doi-asserted-by":"publisher","first-page":"396","DOI":"10.1186\/1471-2105-9-396","volume":"24","author":"D Lagorce","year":"2008","unstructured":"Lagorce D, Sperandio O, Galons H, Miteva MA, Villoutreix BO (2008) FAF-Drugs2: free ADME\/tox filtering tool to assist drug discovery and chemical biology projects. BMC Bioinform 24(9):396","journal-title":"BMC Bioinform"},{"key":"216_CR42","unstructured":"Small-Molecule Drug Discovery Suite 2015-4: QikProp, version 4.6, Schr\u00f6dinger, LLC, New York, NY, 2015"},{"issue":"1","key":"216_CR43","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(1):33","journal-title":"J Cheminform"},{"key":"216_CR44","unstructured":"The Open Babel Package, version 2.3.1. http:\/\/openbabel.org . Accessed Jan 2016"},{"issue":"6","key":"216_CR45","doi-asserted-by":"publisher","first-page":"1657","DOI":"10.1021\/ja00214a001","volume":"110","author":"WL Jorgensen","year":"1988","unstructured":"Jorgensen WL, Tirado-Rives J (1988) The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin. J Am Chem Soc 110(6):1657\u20131666","journal-title":"J Am Chem Soc"},{"issue":"1","key":"216_CR46","doi-asserted-by":"publisher","first-page":"281","DOI":"10.1021\/acs.jctc.5b00864","volume":"12","author":"E Harder","year":"2016","unstructured":"Harder E, Damm W, Maple J, Wu C, Reboul M, Xiang JY et al (2016) OPLS3: a force field providing broad coverage of drug-like small molecules and proteins. J Chem Theory Comput 12(1):281\u2013296","journal-title":"J Chem Theory Comput"},{"issue":"5\u20136","key":"216_CR47","doi-asserted-by":"publisher","first-page":"490","DOI":"10.1002\/(SICI)1096-987X(199604)17:5\/6<490::AID-JCC1>3.0.CO;2-P","volume":"17","author":"TA Halgren","year":"1996","unstructured":"Halgren TA (1996) Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J Comput Chem 17(5\u20136):490\u2013519","journal-title":"J Comput Chem"},{"issue":"3","key":"216_CR48","doi-asserted-by":"publisher","first-page":"765","DOI":"10.1021\/ja00315a051","volume":"106","author":"SJ Weiner","year":"1984","unstructured":"Weiner SJ, Kollman PA, Case DA, Singh UC, Ghio C, Alagona G et al (1984) A new force field for molecular mechanical simulation of nucleic acids and proteins. J Am Chem Soc 106(3):765\u2013784","journal-title":"J Am Chem Soc"},{"issue":"2","key":"216_CR49","doi-asserted-by":"publisher","first-page":"230","DOI":"10.1002\/jcc.540070216","volume":"7","author":"SJ Weiner","year":"1986","unstructured":"Weiner SJ, Kollman PA, Nguyen DT, Case DA (1986) An all atom force field for simulations of proteins and nucleic acids. J Comput Chem 7(2):230\u2013252","journal-title":"J Comput Chem"},{"issue":"19","key":"216_CR50","doi-asserted-by":"publisher","first-page":"5179","DOI":"10.1021\/ja00124a002","volume":"117","author":"WD Cornell","year":"1995","unstructured":"Cornell WD, Cieplak P, Bayly CI, Gould IR, Merz KM, Ferguson DM et al (1995) A second generation force field for the simulation of proteins, nucleic acids, and organic molecules. J Am Chem Soc 117(19):5179\u20135197","journal-title":"J Am Chem Soc"},{"key":"216_CR51","unstructured":"Desmond Molecular Dynamics System, version 3.1, D. E. Shaw Research, New York, NY, 2012"},{"key":"216_CR52","unstructured":"Maestro-Desmond Interoperability Tools, version 3.1, Schr\u00f6dinger, New York, NY, 2012"},{"key":"216_CR53","doi-asserted-by":"crossref","unstructured":"Bowers KJ, Chow DE, Xu H, Dror RO, Eastwood MP, Gregersen BA et al (2006) Scalable algorithms for molecular dynamics simulations on commodity clusters. In: Proceedings of the ACM\/IEEE SC 2006 conference, pp 43\u201343","DOI":"10.1109\/SC.2006.54"},{"issue":"2","key":"216_CR54","doi-asserted-by":"publisher","first-page":"171","DOI":"10.1107\/S2052520616003954","volume":"72","author":"CR Groom","year":"2016","unstructured":"Groom CR, Bruno IJ, Lightfoot MP, Ward SC (2016) The Cambridge structural database. Acta Crystallogr Sect B Struct Sci Cryst Eng Mater 72(2):171\u2013179","journal-title":"Acta Crystallogr Sect B Struct Sci Cryst Eng Mater"},{"issue":"11","key":"216_CR55","doi-asserted-by":"publisher","first-page":"1195","DOI":"10.1007\/s10822-012-9610-x","volume":"26","author":"D Lupyan","year":"2012","unstructured":"Lupyan D, Abramov YA, Sherman W (2012) Close intramolecular sulfur\u2013oxygen contacts: modified force field parameters for improved conformation generation. J Comput Aided Mol Des 26(11):1195\u20131205","journal-title":"J Comput Aided Mol Des"},{"issue":"12","key":"216_CR56","doi-asserted-by":"publisher","first-page":"5853","DOI":"10.1021\/acs.jctc.5b00930","volume":"11","author":"L-L Pan","year":"2015","unstructured":"Pan L-L, Zheng Z, Wang T, Merz KM (2015) Free energy-based conformational search algorithm using the movable type sampling method. J Chem Theory Comput 11(12):5853\u20135864","journal-title":"J Chem Theory Comput"},{"issue":"9","key":"216_CR57","doi-asserted-by":"publisher","first-page":"4364","DOI":"10.1021\/acs.jmedchem.6b00131","volume":"59","author":"RB Murphy","year":"2016","unstructured":"Murphy RB, Repasky MP, Greenwood JR, Tubert-Brohman I, Jerome S, Annabhimoju R et al (2016) WScore: a flexible and accurate treatment of explicit water molecules in ligand-receptor docking. J Med Chem 59(9):4364\u20134384","journal-title":"J Med Chem"}],"container-title":["Journal of Cheminformatics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1186\/s13321-017-0216-0.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1186\/s13321-017-0216-0\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1186\/s13321-017-0216-0.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,6,18]],"date-time":"2025-06-18T16:16:53Z","timestamp":1750263413000},"score":1,"resource":{"primary":{"URL":"https:\/\/jcheminf.biomedcentral.com\/articles\/10.1186\/s13321-017-0216-0"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2017,5,15]]},"references-count":57,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2017,12]]}},"alternative-id":["216"],"URL":"https:\/\/doi.org\/10.1186\/s13321-017-0216-0","relation":{},"ISSN":["1758-2946"],"issn-type":[{"value":"1758-2946","type":"electronic"}],"subject":[],"published":{"date-parts":[[2017,5,15]]},"assertion":[{"value":"1 December 2016","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"8 May 2017","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"15 May 2017","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}}],"article-number":"29"}}