{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,2,21]],"date-time":"2025-02-21T16:32:24Z","timestamp":1740155544973,"version":"3.37.3"},"reference-count":38,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2021,9,8]],"date-time":"2021-09-08T00:00:00Z","timestamp":1631059200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0"},{"start":{"date-parts":[[2021,9,8]],"date-time":"2021-09-08T00:00:00Z","timestamp":1631059200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0"}],"funder":[{"DOI":"10.13039\/501100004281","name":"Narodowe Centrum Nauki","doi-asserted-by":"publisher","award":["2014\/12\/T\/NZ2\/00529"],"award-info":[{"award-number":["2014\/12\/T\/NZ2\/00529"]}],"id":[{"id":"10.13039\/501100004281","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Polish-Norwegian Research Programme","award":["Pol-Nor\/198887\/73\/2013"],"award-info":[{"award-number":["Pol-Nor\/198887\/73\/2013"]}]},{"DOI":"10.13039\/501100005632","name":"Narodowe Centrum Bada\u0144 i Rozwoju","doi-asserted-by":"publisher","award":["LIDER\/37\/0137\/L-9\/17\/NCBR\/2018"],"award-info":[{"award-number":["LIDER\/37\/0137\/L-9\/17\/NCBR\/2018"]}],"id":[{"id":"10.13039\/501100005632","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Cheminform"],"published-print":{"date-parts":[[2021,12]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Depicting a ligand-receptor complex via Interaction Fingerprints has been shown to be both a viable data visualization and an analysis tool. The spectrum of its applications ranges from simple visualization of the binding site through analysis of molecular dynamics runs, to the evaluation of the homology models and virtual screening. Here we present a novel tool derived from the Structural Interaction Fingerprints providing a detailed and unique insight into the interactions between receptor and specific regions of the ligand (grouped into pharmacophore features) in the form of a matrix, a 2D-SIFt descriptor. The provided implementation is easy to use and extends the python library, allowing the generation of interaction matrices and their manipulation (reading and writing as well as producing the average 2D-SIFt). The library for handling the interaction matrices is available via repository <jats:ext-link xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" ext-link-type=\"uri\" xlink:href=\"http:\/\/bitbucket.org\/zchl\/sift2d\">http:\/\/bitbucket.org\/zchl\/sift2d<\/jats:ext-link>.<\/jats:p>","DOI":"10.1186\/s13321-021-00545-9","type":"journal-article","created":{"date-parts":[[2021,9,8]],"date-time":"2021-09-08T10:02:50Z","timestamp":1631095370000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["2D SIFt: a matrix of ligand-receptor interactions"],"prefix":"10.1186","volume":"13","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4089-6369","authenticated-orcid":false,"given":"Stefan","family":"Mordalski","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3112-2049","authenticated-orcid":false,"given":"Agnieszka","family":"Wojtuch","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Igor","family":"Podolak","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Rafa\u0142","family":"Kurczab","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Andrzej J.","family":"Bojarski","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2021,9,8]]},"reference":[{"key":"545_CR1","doi-asserted-by":"publisher","first-page":"337","DOI":"10.1021\/jm030331x","volume":"47","author":"Z Deng","year":"2004","unstructured":"Deng Z, Chuaqui C, Singh J (2004) Structural interaction fingerprint (SIFt): a novel method for analyzing three-dimensional protein-ligand binding interactions. J Med Chem 47:337\u2013344. https:\/\/doi.org\/10.1021\/jm030331x","journal-title":"J Med Chem"},{"key":"545_CR2","doi-asserted-by":"publisher","first-page":"6816","DOI":"10.1016\/j.bmcl.2011.09.027","volume":"21","author":"S Mordalski","year":"2011","unstructured":"Mordalski S, Kosciolek T, Kristiansen K, Sylte I, Bojarski AJAJ (2011) Protein binding site analysis by means of structural interaction fingerprint patterns. Bioorg Med Chem Lett 21:6816\u20136819. https:\/\/doi.org\/10.1016\/j.bmcl.2011.09.027","journal-title":"Bioorg Med Chem Lett"},{"key":"545_CR3","doi-asserted-by":"publisher","first-page":"174","DOI":"10.1016\/j.pbiomolbio.2014.05.006","volume":"116","author":"S Salentin","year":"2014","unstructured":"Salentin S, Haupt VJ, Daminelli S, Schroeder M (2014) Polypharmacology rescored: protein-ligand interaction profiles for remote binding site similarity assessment. Prog Biophys Mol Biol 116:174\u2013186. https:\/\/doi.org\/10.1016\/j.pbiomolbio.2014.05.006","journal-title":"Prog Biophys Mol Biol"},{"key":"545_CR4","doi-asserted-by":"publisher","first-page":"160","DOI":"10.1021\/ci049885e","volume":"45","author":"G Wolber","year":"2005","unstructured":"Wolber G, Langer T (2005) LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters. J Chem Inf Model 45:160\u2013169. https:\/\/doi.org\/10.1021\/ci049885e","journal-title":"J Chem Inf Model"},{"key":"545_CR5","doi-asserted-by":"publisher","first-page":"2308","DOI":"10.1021\/ci800322y","volume":"48","author":"L Tan","year":"2008","unstructured":"Tan L, Lounkine E, Bajorath J (2008) Similarity searching using fingerprints of molecular fragments involved in protein-ligand interactions. J Chem Inf Model 48:2308\u20132312. https:\/\/doi.org\/10.1021\/ci800322y","journal-title":"J Chem Inf Model"},{"key":"545_CR6","doi-asserted-by":"publisher","first-page":"449","DOI":"10.1111\/j.1747-0285.2009.00890.x","volume":"74","author":"L Tan","year":"2009","unstructured":"Tan L, Vogt M, Bajorath J (2009) Three-dimensional protein-ligand interaction scaling of two-dimensional fingerprints. Chem Biol Drug Des 74:449\u2013456. https:\/\/doi.org\/10.1111\/j.1747-0285.2009.00890.x","journal-title":"Chem Biol Drug Des"},{"key":"545_CR7","doi-asserted-by":"publisher","first-page":"25","DOI":"10.1111\/j.1747-0285.2009.00829.x","volume":"74","author":"L Tan","year":"2009","unstructured":"Tan L, Bajorath J (2009) Utilizing target-ligand interaction information in fingerprint searching for ligands of related targets. Chem Biol Drug Des 74:25\u201332. https:\/\/doi.org\/10.1111\/j.1747-0285.2009.00829.x","journal-title":"Chem Biol Drug Des"},{"key":"545_CR8","doi-asserted-by":"publisher","first-page":"1955","DOI":"10.1021\/ci800229q","volume":"48","author":"TJ Crisman","year":"2008","unstructured":"Crisman TJ, Sisay MT, Bajorath J (2008) Ligand-target interaction-based weighting of substructures for virtual screening. J Chem Inf Model 48:1955\u20131964. https:\/\/doi.org\/10.1021\/ci800229q","journal-title":"J Chem Inf Model"},{"key":"545_CR9","doi-asserted-by":"publisher","first-page":"195","DOI":"10.1021\/ci600342e","volume":"47","author":"G Marcou","year":"2007","unstructured":"Marcou G, Rognan D (2007) Optimizing fragment and scaffold docking by use of molecular interaction fingerprints. J Chem Inf Model 47:195\u2013207. https:\/\/doi.org\/10.1021\/ci600342e","journal-title":"J Chem Inf Model"},{"key":"545_CR10","doi-asserted-by":"publisher","first-page":"170","DOI":"10.1021\/ci900382e","volume":"50","author":"T Sato","year":"2010","unstructured":"Sato T, Honma T, Yokoyama S (2010) Combining machine learning and pharmacophore-based interaction fingerprint for in silico screening. J Chem Inf Model 50:170\u2013185. https:\/\/doi.org\/10.1021\/ci900382e","journal-title":"J Chem Inf Model"},{"key":"545_CR11","doi-asserted-by":"publisher","first-page":"1933","DOI":"10.1021\/ci7001473","volume":"47","author":"AM Clark","year":"2007","unstructured":"Clark AM, Labute P (2007) 2D depiction of protein-ligand complexes. J Chem Inf Model 47:1933\u20131944. https:\/\/doi.org\/10.1021\/ci7001473","journal-title":"J Chem Inf Model"},{"key":"545_CR12","doi-asserted-by":"publisher","first-page":"623","DOI":"10.1021\/ci300566n","volume":"53","author":"J Desaphy","year":"2013","unstructured":"Desaphy J, Raimbaud E, Ducrot P, Rognan D (2013) Encoding protein-ligand interaction patterns in fingerprints and graphs. J Chem Inf Model 53:623\u2013637. https:\/\/doi.org\/10.1021\/ci300566n","journal-title":"J Chem Inf Model"},{"key":"545_CR13","doi-asserted-by":"publisher","first-page":"1245","DOI":"10.1021\/ci900043r","volume":"49","author":"VI P\u00e9rez-Nueno","year":"2009","unstructured":"P\u00e9rez-Nueno VI, Rabal O, Borrell JI, Teixid\u00f3 J (2009) APIF: a new interaction fingerprint based on atom pairs and its application to virtual screening. J Chem Inf Model 49:1245\u20131260. https:\/\/doi.org\/10.1021\/ci900043r","journal-title":"J Chem Inf Model"},{"key":"545_CR14","doi-asserted-by":"publisher","first-page":"1376","DOI":"10.1093\/bioinformatics\/btaa982","volume":"37","author":"N S\u00e1nchez-Cruz","year":"2021","unstructured":"S\u00e1nchez-Cruz N, Medina-Franco JL, Mestres J, Barril X (2021) Extended connectivity interaction features: improving binding affinity prediction through chemical description. Bioinformatics 37:1376\u20131382. https:\/\/doi.org\/10.1093\/bioinformatics\/btaa982","journal-title":"Bioinformatics"},{"key":"545_CR15","doi-asserted-by":"publisher","first-page":"D365","DOI":"10.1093\/nar\/gkv1082","volume":"44","author":"AJ Kooistra","year":"2016","unstructured":"Kooistra AJ, Kanev GK, van Linden OPJ, Leurs R, de Esch IJP, de Graaf C (2016) KLIFS: a structural kinase-ligand interaction database. Nucleic Acids Res 44:D365\u2013D371. https:\/\/doi.org\/10.1093\/nar\/gkv1082","journal-title":"Nucleic Acids Res"},{"key":"545_CR16","doi-asserted-by":"publisher","first-page":"D399","DOI":"10.1093\/nar\/gku928","volume":"43","author":"J Desaphy","year":"2015","unstructured":"Desaphy J, Bret G, Rognan D, Kellenberger E (2015) sc-PDB: a 3D-database of ligandable binding sites\u201310 years on. Nucleic Acids Res 43:D399-404. https:\/\/doi.org\/10.1093\/nar\/gku928","journal-title":"Nucleic Acids Res"},{"key":"545_CR17","doi-asserted-by":"publisher","first-page":"D535","DOI":"10.1093\/nar\/gkr825","volume":"40","author":"I Kufareva","year":"2012","unstructured":"Kufareva I, Ilatovskiy AV, Abagyan R (2012) Pocketome: an encyclopedia of small-molecule binding sites in 4D. Nucleic Acids Res 40:D535\u2013D540. https:\/\/doi.org\/10.1093\/nar\/gkr825","journal-title":"Nucleic Acids Res"},{"key":"545_CR18","doi-asserted-by":"publisher","first-page":"bat049","DOI":"10.1093\/database\/bat049","volume":"2013","author":"AM Schreyer","year":"2013","unstructured":"Schreyer AM, Blundell TL (2013) CREDO: a structural interactomics database for drug discovery. Database (Oxford). 2013:bat049. https:\/\/doi.org\/10.1093\/database\/bat049","journal-title":"Database (Oxford)."},{"key":"545_CR19","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b01202","author":"S Jastrz\u0119bski","year":"2020","unstructured":"Jastrz\u0119bski S, Szymczak M, Pocha A, Mordalski S, Tabor J, Bojarski AJ et al (2020) Emulating docking results using a deep neural network: a new perspective for virtual screening. J Chem Inf Model. https:\/\/doi.org\/10.1021\/acs.jcim.9b01202","journal-title":"J Chem Inf Model"},{"key":"545_CR20","doi-asserted-by":"publisher","first-page":"13","DOI":"10.1186\/s13321-015-0062-x","volume":"7","author":"S Mordalski","year":"2015","unstructured":"Mordalski S, Witek J, Smusz S, Rataj K, Bojarski AJ (2015) Multiple conformational states in retrospective virtual screening\u2014homology models vs. crystal structures: beta-2 adrenergic receptor case study. J Cheminform. 7:13. https:\/\/doi.org\/10.1186\/s13321-015-0062-x","journal-title":"J Cheminform."},{"key":"545_CR21","doi-asserted-by":"publisher","first-page":"580","DOI":"10.1016\/j.bmcl.2013.12.017","volume":"24","author":"J Witek","year":"2013","unstructured":"Witek J, Smusz S, Rataj K, Mordalski S, Bojarski AJ (2013) An application of machine learning methods to structural interaction fingerprints-a case study of kinase inhibitors. Bioorg Med Chem Lett 24:580\u2013585. https:\/\/doi.org\/10.1016\/j.bmcl.2013.12.017","journal-title":"Bioorg Med Chem Lett"},{"key":"545_CR22","doi-asserted-by":"publisher","first-page":"251","DOI":"10.1021\/ci500721x","volume":"55","author":"O M\u00e9ndez-Lucio","year":"2015","unstructured":"M\u00e9ndez-Lucio O, Kooistra AJ, De GC, Bender A, Medina-Franco JL (2015) Analyzing multitarget activity landscapes using protein-Ligand interaction fingerprints: interaction cliffs. J Chem Inf Model 55:251\u2013262. https:\/\/doi.org\/10.1021\/ci500721x","journal-title":"J Chem Inf Model"},{"key":"545_CR23","doi-asserted-by":"publisher","first-page":"8195","DOI":"10.1021\/jm2011589","volume":"54","author":"C de Graaf","year":"2011","unstructured":"de Graaf C, Kooistra AJ, Vischer HF, Katritch V, Kuijer M, Shiroishi M et al (2011) Crystal structure-based virtual screening for fragment-like ligands of the human histamine H(1) receptor. J Med Chem 54:8195\u20138206. https:\/\/doi.org\/10.1021\/jm2011589","journal-title":"J Med Chem"},{"key":"545_CR24","doi-asserted-by":"publisher","first-page":"2133","DOI":"10.1021\/acschemneuro.1c00110","volume":"12","author":"L Yang","year":"2021","unstructured":"Yang L, Yang G, Chen X, Yang Q, Yao X, Bing Z et al (2021) Deep scoring neural network replacing the scoring function components to improve the performance of structure-based molecular docking. ACS Chem Neurosci 12:2133\u20132142. https:\/\/doi.org\/10.1021\/acschemneuro.1c00110","journal-title":"ACS Chem Neurosci"},{"key":"545_CR25","doi-asserted-by":"publisher","first-page":"18","DOI":"10.1021\/jm401120g","volume":"57","author":"D Stumpfe","year":"2014","unstructured":"Stumpfe D, Hu Y, Dimova D, Bajorath J (2014) Recent progress in understanding activity cliffs and their utility in medicinal chemistry. J Med Chem 57:18\u201328. https:\/\/doi.org\/10.1021\/jm401120g","journal-title":"J Med Chem"},{"key":"545_CR26","doi-asserted-by":"publisher","first-page":"22","DOI":"10.1016\/j.tips.2014.11.001","volume":"36","author":"V Isberg","year":"2015","unstructured":"Isberg V, De Graaf C, Bortolato A, Cherezov V, Katritch V, Marshall FHFH et al (2015) Generic GPCR residue numbers\u2014aligning topology maps while minding the gaps. Trends Pharmacol Sci 36:22\u201331. https:\/\/doi.org\/10.1016\/j.tips.2014.11.001","journal-title":"Trends Pharmacol Sci"},{"key":"545_CR27","doi-asserted-by":"publisher","first-page":"993","DOI":"10.1038\/nrd2199","volume":"5","author":"JP Overington","year":"2006","unstructured":"Overington JP, Al-Lazikani B, Hopkins AL (2006) How many drug targets are there? Nat Rev Drug Discov 5:993\u2013996. https:\/\/doi.org\/10.1038\/nrd2199","journal-title":"Nat Rev Drug Discov"},{"key":"545_CR28","doi-asserted-by":"publisher","first-page":"1676","DOI":"10.1016\/j.biotechadv.2013.08.017","volume":"31","author":"BC Heng","year":"2013","unstructured":"Heng BC, Aubel D, Fussenegger M (2013) An overview of the diverse roles of G-protein coupled receptors (GPCRs) in the pathophysiology of various human diseases. Biotechnol Adv 31:1676\u20131694. https:\/\/doi.org\/10.1016\/j.biotechadv.2013.08.017","journal-title":"Biotechnol Adv"},{"key":"545_CR29","doi-asserted-by":"publisher","first-page":"D356","DOI":"10.1093\/nar\/gkv1178","volume":"44","author":"V Isberg","year":"2015","unstructured":"Isberg V, Mordalski S, Munk C, Rataj K, Harps\u00f8e K, Hauser AS et al (2015) GPCRdb: an information system for G protein-coupled receptors. Nucleic Acids Res 44:D356-364. https:\/\/doi.org\/10.1093\/nar\/gkv1178","journal-title":"Nucleic Acids Res"},{"key":"545_CR30","doi-asserted-by":"publisher","first-page":"185","DOI":"10.1038\/nature11896","volume":"494","author":"AJ Venkatakrishnan","year":"2013","unstructured":"Venkatakrishnan AJ, Deupi X, Lebon G, Tate CG, Schertler GF, Babu MM (2013) Molecular signatures of G-protein-coupled receptors. Nature 494:185\u2013194. https:\/\/doi.org\/10.1038\/nature11896","journal-title":"Nature"},{"key":"545_CR31","doi-asserted-by":"publisher","first-page":"575","DOI":"10.1038\/nature12572","volume":"502","author":"AM Ring","year":"2013","unstructured":"Ring AM, Manglik A, Kruse AC, Enos MD, Weis WI, Garcia KC et al (2013) Adrenaline-activated structure of \u03b22-adrenoceptor stabilized by an engineered nanobody. Nature 502:575\u2013579. https:\/\/doi.org\/10.1038\/nature12572","journal-title":"Nature"},{"key":"545_CR32","doi-asserted-by":"publisher","first-page":"10744","DOI":"10.1073\/pnas.1410415111","volume":"111","author":"D Weichert","year":"2014","unstructured":"Weichert D, Kruse AC, Manglik A, Hiller C, Zhang C, H\u00fcbner H et al (2014) Covalent agonists for studying G protein-coupled receptor activation. Proc Natl Acad Sci U S A 111:10744\u201310748. https:\/\/doi.org\/10.1073\/pnas.1410415111","journal-title":"Proc Natl Acad Sci U S A"},{"key":"545_CR33","doi-asserted-by":"publisher","first-page":"1258","DOI":"10.1126\/science.1150577","volume":"318","author":"V Cherezov","year":"2007","unstructured":"Cherezov V, Rosenbaum DM, Hanson MA, Rasmussen SGF, Thian FS, Kobilka TS et al (2007) High-resolution crystal structure of an engineered human beta2-adrenergic G protein-coupled receptor. Science 318:1258\u20131265. https:\/\/doi.org\/10.1126\/science.1150577","journal-title":"Science"},{"key":"545_CR34","doi-asserted-by":"publisher","first-page":"897","DOI":"10.1016\/j.str.2008.05.001","volume":"16","author":"MA Hanson","year":"2008","unstructured":"Hanson MA, Cherezov V, Griffith MT, Roth CB, Jaakola V-P, Chien EYT et al (2008) A specific cholesterol binding site is established by the 2.8 A structure of the human beta2-adrenergic receptor. Structure 16:897\u2013905. https:\/\/doi.org\/10.1016\/j.str.2008.05.001","journal-title":"Structure"},{"key":"545_CR35","doi-asserted-by":"publisher","first-page":"11443","DOI":"10.1021\/ja105108q","volume":"132","author":"D Wacker","year":"2010","unstructured":"Wacker D, Fenalti G, Brown MA, Katritch V, Abagyan R, Cherezov V et al (2010) Conserved binding mode of human beta2 adrenergic receptor inverse agonists and antagonist revealed by X-ray crystallography. J Am Chem Soc 132:11443\u201311445. https:\/\/doi.org\/10.1021\/ja105108q","journal-title":"J Am Chem Soc"},{"key":"545_CR36","doi-asserted-by":"publisher","first-page":"236","DOI":"10.1038\/nature09665","volume":"469","author":"DM Rosenbaum","year":"2011","unstructured":"Rosenbaum DM, Zhang C, Lyons JA, Holl R, Aragao D, Arlow DH et al (2011) Structure and function of an irreversible agonist-\u03b2(2) adrenoceptor complex. Nature 469:236\u2013240. https:\/\/doi.org\/10.1038\/nature09665","journal-title":"Nature"},{"key":"545_CR37","doi-asserted-by":"publisher","DOI":"10.1016\/S1043-9471(05)80049-7","volume-title":"Receptor molecular biology. Methods in neurosciences","author":"JA Ballesteros","year":"1995","unstructured":"Ballesteros JA, Weinstein H (1995) Receptor molecular biology. Methods in neurosciences. Elsevier. https:\/\/doi.org\/10.1016\/S1043-9471(05)80049-7"},{"issue":"1","key":"545_CR38","doi-asserted-by":"publisher","first-page":"198","DOI":"10.1124\/pr.114.009944","volume":"67","author":"M Michino","year":"2014","unstructured":"Michino M, Beuming T, Donthamsetti P, Newman AH, Javitch JA, Shi L (2014) What can crystal structures of aminergic receptors tell us about designing subtype-selective ligands? Pharmacol Rev 67(1):198\u2013213","journal-title":"Pharmacol Rev"}],"container-title":["Journal of Cheminformatics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1186\/s13321-021-00545-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1186\/s13321-021-00545-9\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1186\/s13321-021-00545-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,9,8]],"date-time":"2021-09-08T10:09:08Z","timestamp":1631095748000},"score":1,"resource":{"primary":{"URL":"https:\/\/jcheminf.biomedcentral.com\/articles\/10.1186\/s13321-021-00545-9"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,9,8]]},"references-count":38,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2021,12]]}},"alternative-id":["545"],"URL":"https:\/\/doi.org\/10.1186\/s13321-021-00545-9","relation":{},"ISSN":["1758-2946"],"issn-type":[{"type":"electronic","value":"1758-2946"}],"subject":[],"published":{"date-parts":[[2021,9,8]]},"assertion":[{"value":"4 February 2021","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"21 August 2021","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"8 September 2021","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare no competing financial interests.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Competing interest"}}],"article-number":"66"}}