{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,20]],"date-time":"2026-07-20T10:00:05Z","timestamp":1784541605842,"version":"3.55.0"},"reference-count":36,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2016,12,1]],"date-time":"2016-12-01T00:00:00Z","timestamp":1480550400000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001412","name":"Council of Scientific and Industrial Research","doi-asserted-by":"publisher","award":["HCP0001"],"award-info":[{"award-number":["HCP0001"]}],"id":[{"id":"10.13039\/501100001412","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001412","name":"Council of Scientific and Industrial Research","doi-asserted-by":"publisher","award":["BSC 0121"],"award-info":[{"award-number":["BSC 0121"]}],"id":[{"id":"10.13039\/501100001412","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001412","name":"Council of Scientific and Industrial Research","doi-asserted-by":"publisher","award":["CSC0107"],"award-info":[{"award-number":["CSC0107"]}],"id":[{"id":"10.13039\/501100001412","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Cheminform"],"published-print":{"date-parts":[[2016,12]]},"DOI":"10.1186\/s13321-016-0175-x","type":"journal-article","created":{"date-parts":[[2016,12,28]],"date-time":"2016-12-28T18:30:00Z","timestamp":1482949800000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["ChemEngine: harvesting 3D chemical structures of supplementary data from PDF files"],"prefix":"10.1186","volume":"8","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4322-8991","authenticated-orcid":false,"given":"Muthukumarasamy","family":"Karthikeyan","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Renu","family":"Vyas","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2016,12,29]]},"reference":[{"issue":"6","key":"175_CR1","doi-asserted-by":"publisher","first-page":"528","DOI":"10.2174\/1386207318666150703111911","volume":"18","author":"M Karthikeyan","year":"2015","unstructured":"Karthikeyan M, Vyas R (2015) Role of open source tools and resources in virtual screening for drug discovery. Comb Chem High Throughput Screen 18(6):528\u2013543","journal-title":"Comb Chem High Throughput Screen"},{"issue":"3","key":"175_CR2","doi-asserted-by":"publisher","first-page":"607","DOI":"10.1021\/ci00025a032","volume":"35","author":"E Blurock","year":"1995","unstructured":"Blurock E (1995) Reaction: system for modeling chemical reactions. J Chem Inf Model 35(3):607\u2013616","journal-title":"J Chem Inf Model"},{"issue":"2","key":"175_CR3","first-page":"228","volume":"36","author":"D Dolata","year":"1996","unstructured":"Dolata D, Spina D, Stahl M (1996) Conformational searching and modeling of transition states. J Chem Inf Model 36(2):228\u2013230","journal-title":"J Chem Inf Model"},{"issue":"3","key":"175_CR4","doi-asserted-by":"publisher","first-page":"260","DOI":"10.1016\/j.compind.2004.12.002","volume":"56","author":"H Aziz","year":"2005","unstructured":"Aziz H, Gao J, Maropoulos P, Cheung W (2005) Open standard, open source and peer-to-peer tools and methods for collaborative product development. Comput Ind 56(3):260\u2013271","journal-title":"Comput Ind"},{"issue":"6","key":"175_CR5","doi-asserted-by":"publisher","first-page":"528","DOI":"10.2174\/1386207318666150703111911","volume":"18","author":"M Karthikeyan","year":"2015","unstructured":"Karthikeyan M, Vyas R (2015) Role of open source tools and resources in virtual screening for drug discovery. Comb Chem High Throughput Screen 18(6):528\u2013543","journal-title":"Comb Chem High Throughput Screen"},{"issue":"20","key":"175_CR6","doi-asserted-by":"publisher","first-page":"7719","DOI":"10.1021\/jm400362b","volume":"56","author":"I Gilbert","year":"2013","unstructured":"Gilbert I (2013) Drug discovery for neglected diseases: molecular target-based and phenotypic approaches. J Med Chem 56(20):7719\u20137726","journal-title":"J Med Chem"},{"issue":"1","key":"175_CR7","doi-asserted-by":"publisher","first-page":"7","DOI":"10.1186\/s13321-015-0055-9","volume":"7","author":"K Ryall","year":"2015","unstructured":"Ryall K, Tan A (2015) Systems biology approaches for advancing the discovery of effective drug combinations. J Cheminform 7(1):7","journal-title":"J Cheminform"},{"issue":"4","key":"175_CR8","first-page":"770","volume":"36","author":"G Postma","year":"1996","unstructured":"Postma G, van Bakel B, Kateman G (1996) Automatic extraction of analytical chemical information. System description, inventory of tasks and problems, and preliminary results. J Chem Inf Model 36(4):770\u2013785","journal-title":"J Chem Inf Model"},{"issue":"3","key":"175_CR9","doi-asserted-by":"publisher","first-page":"572","DOI":"10.1021\/ci049758i","volume":"45","author":"M Karthikeyan","year":"2005","unstructured":"Karthikeyan M, Bender A (2005) Encoding and decoding graphical chemical structures as two-dimensional (PDF417) barcodes. \u00a0J Chem Inf Model 45(3):572\u2013580","journal-title":"J Chem Inf Model"},{"issue":"1","key":"175_CR10","doi-asserted-by":"publisher","first-page":"141","DOI":"10.1186\/1471-2105-6-141","volume":"6","author":"P Murray-Rust","year":"2005","unstructured":"Murray-Rust P, Mitchell J, Rzepa H (2005) Chemistry in bioinformatics.\u00a0BMC Bioinform 6(1):141\u2013144","journal-title":"BMC Bioinform"},{"issue":"1","key":"175_CR11","doi-asserted-by":"publisher","first-page":"180","DOI":"10.1186\/1471-2105-6-180","volume":"6","author":"P Murray-Rust","year":"2005","unstructured":"Murray-Rust P, Mitchell J, Rzepa H (2005) Communication and re-use of chemical information in bioscience. BMC Bioinform 6(1):180\u2013195","journal-title":"BMC Bioinform"},{"issue":"3","key":"175_CR12","doi-asserted-by":"publisher","first-page":"991","DOI":"10.1021\/ci050400b","volume":"46","author":"R Guha","year":"2006","unstructured":"Guha R, Howard M, Hutchison G, Murray-Rust P, Rzepa H, Steinbeck C et al (2006) The blue obelisk interoperability in chemical informatics. J Chem Inf Model 46(3):991\u2013998","journal-title":"J Chem Inf Model"},{"key":"175_CR13","unstructured":"https:\/\/jchempaint.github.io\/\n                    \n                  . Accessed 27 Sept 2016"},{"key":"175_CR14","unstructured":"http:\/\/sourceforge.net\/projects\/cdk\/\n                    \n                  . Accessed 27 Sept 2016"},{"issue":"6","key":"175_CR15","first-page":"1733","volume":"43","author":"C Steinbeck","year":"2003","unstructured":"Steinbeck C, Krause S, Kuhn S (2003) NMRShiftDB\u2014constructing a free chemical information system with open-source components. J Chem Inf Model 43(6):1733\u20131739","journal-title":"J Chem Inf Model"},{"key":"175_CR16","unstructured":"http:\/\/www.ccdc.cam.ac.uk\/\n                    \n                  . Accessed 27 Sept 2016"},{"issue":"8","key":"175_CR17","doi-asserted-by":"publisher","first-page":"535","DOI":"10.1038\/nchembio.1881","volume":"11","author":"D Fourches","year":"2015","unstructured":"Fourches D, Muratov E, Tropsha A (2015) Curation of chemogenomics data. Nat Chem Biol 11(8):535","journal-title":"Nat Chem Biol"},{"key":"175_CR18","doi-asserted-by":"publisher","first-page":"43","DOI":"10.1186\/s13321-015-0093-3","volume":"7","author":"MJ Harvey","year":"2015","unstructured":"Harvey MJ, Mason NJ, McLean A, Murray-Rust P, Rzepa HS, Stewart JJP (2015) Standards-based curation of a decade-old digital repository dataset of molecular information. J Cheminform 7:43","journal-title":"J Cheminform"},{"key":"175_CR19","unstructured":"http:\/\/opsin.ch.cam.ac.uk\n                    \n                  . Accessed 27 Sept 2016"},{"key":"175_CR20","volume-title":"Design and use of relational databases in chemistry","author":"T O\u2019Donnell","year":"2009","unstructured":"O\u2019Donnell T (2009) Design and use of relational databases in chemistry. CRC Press, Boca Raton"},{"key":"175_CR21","unstructured":"http:\/\/www.ncbi.nlm.nih.gov\/pmc\/articles\/PMC3945766\/pdf\/f1000research-3-3897.pdf"},{"issue":"1","key":"175_CR22","doi-asserted-by":"publisher","first-page":"27","DOI":"10.1016\/S0027-5107(01)00289-5","volume":"499","author":"A Richard","year":"2002","unstructured":"Richard A, Williams C (2002) Distributed structure-searchable toxicity (DSSTox) public database network: a proposal. Mutat Res 499(1):27\u201352","journal-title":"Mutat Res"},{"issue":"2","key":"175_CR23","doi-asserted-by":"publisher","first-page":"452","DOI":"10.1021\/ci050329+","volume":"46","author":"M Karthikeyan","year":"2006","unstructured":"Karthikeyan M, Krishnan S, Pandey A, Bender A (2006) Harvesting chemical information from the internet using a distributed approach: ChemXtreme. J Chem Inf Model 46(2):452\u2013461","journal-title":"J Chem Inf Model"},{"key":"175_CR24","unstructured":"http:\/\/www.chemaxon.com\/\n                    \n                  . Accessed 27 Sept 2016"},{"key":"175_CR25","unstructured":"Karthikeyan M (2011) Automatic harvesting of molecular information raster graphics. US Patent Appl 14\/241285"},{"key":"175_CR26","unstructured":"http:\/\/cactus.nci.nih.gov\/osra\/\n                    \n                  . Accessed 27th Sept 2016"},{"issue":"5","key":"175_CR27","first-page":"1342","volume":"43","author":"G Gkoutos","year":"2003","unstructured":"Gkoutos G, Rzepa H, Clark R, Adjei O, Johal H (2003) Chemical machine vision: automated extraction of chemical metadata from raster images. J Chem Inf Model 43(5):1342\u20131355","journal-title":"J Chem Inf Model"},{"issue":"3","key":"175_CR28","doi-asserted-by":"publisher","first-page":"338","DOI":"10.1021\/ci00013a010","volume":"33","author":"P Ibison","year":"1993","unstructured":"Ibison P, Jacquot M, Kam F, Neville A, Simpson R, Tonnelier C et al (1993) Chemical literature data extraction: the CLiDE Project. J Chem Inf Model 33(3):338\u2013344","journal-title":"J Chem Inf Model"},{"key":"175_CR29","volume-title":"The text mining handbook","author":"R Feldman","year":"2007","unstructured":"Feldman R, Sanger J (2007) The text mining handbook. Cambridge University Press, Cambridge"},{"issue":"6","key":"175_CR30","doi-asserted-by":"publisher","first-page":"591","DOI":"10.2174\/1386207318666150703113525","volume":"18","author":"M Karthikeyan","year":"2015","unstructured":"Karthikeyan M, Pandit Y, Pandit D, Vyas R (2015) MegaMiner: a tool for lead identification through text mining using chemoinformatics tools and cloud computing environment. Comb Chem High Throughput Screen 18(6):591\u2013603","journal-title":"Comb Chem High Throughput Screen"},{"key":"175_CR31","unstructured":"http:\/\/www.gaussian.com\/\n                    \n                  . Accessed 27 Sept 2016"},{"issue":"20","key":"175_CR32","doi-asserted-by":"publisher","first-page":"5747","DOI":"10.1021\/ja025633n","volume":"124","author":"V Aggarwal","year":"2002","unstructured":"Aggarwal V, Harvey J, Richardson J (2002) Unraveling the mechanism of epoxide formation from sulfur ylides and aldehydes. J Am Chem Soc 124(20):5747\u20135756","journal-title":"J Am Chem Soc"},{"issue":"10","key":"175_CR33","doi-asserted-by":"publisher","first-page":"4497","DOI":"10.1021\/ct500573f","volume":"10","author":"S Grimme","year":"2014","unstructured":"Grimme S (2014) A general quantum mechanically derived force field (QMDFF) for molecules and condensed phase simulations. J Chem Theory Comput 10(10):4497\u20134514","journal-title":"J Chem Theory Comput"},{"issue":"33","key":"175_CR34","doi-asserted-by":"publisher","first-page":"13804","DOI":"10.1021\/ja305441d","volume":"134","author":"B Northrop","year":"2012","unstructured":"Northrop B, Coffey R (2012) Thiol ene click chemistry: computational and kinetic analysis of the influence of alkene functionality. J Am Chem Soc 134(33):13804\u201313817","journal-title":"J Am Chem Soc"},{"issue":"15","key":"175_CR35","doi-asserted-by":"publisher","first-page":"11494","DOI":"10.1039\/C4RA16381H","volume":"5","author":"L Salvatella","year":"2015","unstructured":"Salvatella L (2015) Theoretical design of tetra(arenediyl)bis(allyl) derivatives as model compounds for Cope rearrangement transition states. RSC Adv 5(15):11494\u201311497","journal-title":"RSC Adv"},{"key":"175_CR36","unstructured":"https:\/\/sourceforge.net\/projects\/chemengine\/files\/?source=navbar\n                    \n                  . Accessed 27 Sept 2016"}],"container-title":["Journal of Cheminformatics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1186\/s13321-016-0175-x.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1186\/s13321-016-0175-x\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1186\/s13321-016-0175-x.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2019,9,24]],"date-time":"2019-09-24T02:42:13Z","timestamp":1569292933000},"score":1,"resource":{"primary":{"URL":"https:\/\/jcheminf.biomedcentral.com\/articles\/10.1186\/s13321-016-0175-x"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2016,12]]},"references-count":36,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2016,12]]}},"alternative-id":["175"],"URL":"https:\/\/doi.org\/10.1186\/s13321-016-0175-x","relation":{},"ISSN":["1758-2946"],"issn-type":[{"value":"1758-2946","type":"electronic"}],"subject":[],"published":{"date-parts":[[2016,12]]},"assertion":[{"value":"2 March 2016","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"18 October 2016","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"29 December 2016","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}}],"article-number":"73"}}