{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,9,25]],"date-time":"2025-09-25T15:05:07Z","timestamp":1758812707071,"version":"3.37.3"},"reference-count":10,"publisher":"Oxford University Press (OUP)","issue":"21","license":[{"start":{"date-parts":[[2018,5,22]],"date-time":"2018-05-22T00:00:00Z","timestamp":1526947200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/academic.oup.com\/journals\/pages\/open_access\/funder_policies\/chorus\/standard_publication_model"}],"funder":[{"name":"NC State Chancellor\u2019s Faculty Excellence Program"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2018,11,1]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:sec>\n                  <jats:title>Motivation<\/jats:title>\n                  <jats:p>Easily navigating chemical space has become more important due to the increasing size and diversity of publicly-accessible databases such as DrugBank, ChEMBL or Tox21. To do so, modelers typically rely on complex projection techniques using molecular descriptors computed for all the chemicals to be visualized. However, the multiple cheminformatics steps required to prepare, characterize, compute and explore those molecules, are technical, typically necessitate scripting skills, and thus represent a real obstacle for non-specialists.<\/jats:p>\n               <\/jats:sec>\n               <jats:sec>\n                  <jats:title>Results<\/jats:title>\n                  <jats:p>We developed the ChemMaps.com webserver to easily browse, navigate and mine chemical space. The first version of ChemMaps.com features more than 8000 approved, in development, and rejected drugs, as well as over 47 000 environmental chemicals.<\/jats:p>\n               <\/jats:sec>\n               <jats:sec>\n                  <jats:title>Availability and implementation<\/jats:title>\n                  <jats:p>The webserver is freely available at http:\/\/www.chemmaps.com.<\/jats:p>\n               <\/jats:sec>","DOI":"10.1093\/bioinformatics\/bty412","type":"journal-article","created":{"date-parts":[[2018,5,18]],"date-time":"2018-05-18T19:15:03Z","timestamp":1526670903000},"page":"3773-3775","source":"Crossref","is-referenced-by-count":13,"title":["Exploring drug space with <i>ChemMaps.com<\/i>"],"prefix":"10.1093","volume":"34","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6499-4540","authenticated-orcid":false,"given":"Alexandre","family":"Borrel","sequence":"first","affiliation":[{"name":"Department of Chemistry, Bioinformatics Research Center, North Carolina State University, Raleigh, NC, USA"},{"name":"Division of Intramural Research\/Biostatistics and Computational Biology Branch"}]},{"given":"Nicole C","family":"Kleinstreuer","sequence":"additional","affiliation":[{"name":"Division of Intramural Research\/Biostatistics and Computational Biology Branch"},{"name":"National Toxicology Program Interagency Center for the Evaluation of Alternative Toxicological Methods, NIEHS, RTP, Research Triangle, NC, USA"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5642-8303","authenticated-orcid":false,"given":"Denis","family":"Fourches","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Bioinformatics Research Center, North Carolina State University, Raleigh, NC, USA"}]}],"member":"286","published-online":{"date-parts":[[2018,5,22]]},"reference":[{"key":"2023012712444188100_bty412-B1","doi-asserted-by":"crossref","first-page":"25","DOI":"10.1186\/s13321-016-0138-2","article-title":"Web-based 3D-visualization of the DrugBank chemical space","volume":"8","author":"Awale","year":"2016","journal-title":"J. Cheminform"},{"key":"2023012712444188100_bty412-B2","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1162\/089976698300017953","article-title":"GTM: the generative topographic mapping","volume":"10","author":"Bishop","year":"1998","journal-title":"Neural Comput"},{"key":"2023012712444188100_bty412-B3","doi-asserted-by":"crossref","first-page":"3086","DOI":"10.1021\/ci400127q","article-title":"PyDPI: freely available python package for chemoinformatics, bioinformatics, and chemogenomics studies","volume":"53","author":"Cao","year":"2013","journal-title":"J. Chem. Inf. Model"},{"key":"2023012712444188100_bty412-B4","doi-asserted-by":"crossref","first-page":"1243","DOI":"10.1021\/acs.jcim.6b00129","article-title":"Trust, but Verify II: a practical guide to chemogenomics data curation","volume":"56","author":"Fourches","year":"2016","journal-title":"J. Chem. Inf. 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Syst"}],"container-title":["Bioinformatics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/academic.oup.com\/bioinformatics\/article-pdf\/34\/21\/3773\/48921369\/bioinformatics_34_21_3773.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/academic.oup.com\/bioinformatics\/article-pdf\/34\/21\/3773\/48921369\/bioinformatics_34_21_3773.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,1,27]],"date-time":"2023-01-27T13:36:59Z","timestamp":1674826619000},"score":1,"resource":{"primary":{"URL":"https:\/\/academic.oup.com\/bioinformatics\/article\/34\/21\/3773\/5001393"}},"subtitle":[],"editor":[{"given":"Jonathan","family":"Wren","sequence":"additional","affiliation":[]}],"short-title":[],"issued":{"date-parts":[[2018,5,22]]},"references-count":10,"journal-issue":{"issue":"21","published-print":{"date-parts":[[2018,11,1]]}},"URL":"https:\/\/doi.org\/10.1093\/bioinformatics\/bty412","relation":{},"ISSN":["1367-4803","1367-4811"],"issn-type":[{"type":"print","value":"1367-4803"},{"type":"electronic","value":"1367-4811"}],"subject":[],"published-other":{"date-parts":[[2018,11,1]]},"published":{"date-parts":[[2018,5,22]]}}}