{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,22]],"date-time":"2025-11-22T11:23:56Z","timestamp":1763810636451,"version":"3.37.3"},"reference-count":14,"publisher":"Oxford University Press (OUP)","issue":"4","license":[{"start":{"date-parts":[[2021,11,12]],"date-time":"2021-11-12T00:00:00Z","timestamp":1636675200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/academic.oup.com\/journals\/pages\/open_access\/funder_policies\/chorus\/standard_publication_model"}],"funder":[{"DOI":"10.13039\/501100000024","name":"Canadian Institutes for Health Research","doi-asserted-by":"crossref","award":["MFE-171324"],"award-info":[{"award-number":["MFE-171324"]}],"id":[{"id":"10.13039\/501100000024","id-type":"DOI","asserted-by":"crossref"}]},{"name":"Michael Smith Foundation for Health Research\/VCHRI & VGH UBC Hospital Foundation","award":["RT-2020-0408"],"award-info":[{"award-number":["RT-2020-0408"]}]},{"name":"Ermenegildo Zegna Foundation"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2022,1,27]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:sec>\n                  <jats:title>Summary<\/jats:title>\n                  <jats:p>Deep learning (DL) can significantly accelerate virtual screening of ultra-large chemical libraries, enabling the evaluation of billions of compounds at a fraction of the computational cost and time required by conventional docking. Here, we introduce DD-GUI, the graphical user interface for such DL approach we have previously developed, termed Deep Docking (DD). The DD-GUI allows for quick setups of large-scale virtual screens in an intuitive way, and provides convenient tools to track the progress and analyze the outcomes of a drug discovery project.<\/jats:p>\n               <\/jats:sec>\n               <jats:sec>\n                  <jats:title>Availability and implementation<\/jats:title>\n                  <jats:p>DD-GUI is freely available with an MIT license on GitHub at https:\/\/github.com\/jamesgleave\/DeepDockingGUI.<\/jats:p>\n               <\/jats:sec>\n               <jats:sec>\n                  <jats:title>Supplementary information<\/jats:title>\n                  <jats:p>Supplementary data are available at Bioinformatics online.<\/jats:p>\n               <\/jats:sec>","DOI":"10.1093\/bioinformatics\/btab771","type":"journal-article","created":{"date-parts":[[2021,11,9]],"date-time":"2021-11-09T20:18:03Z","timestamp":1636489083000},"page":"1146-1148","source":"Crossref","is-referenced-by-count":10,"title":["DD-GUI: a graphical user interface for deep learning-accelerated virtual screening of large chemical libraries (Deep Docking)"],"prefix":"10.1093","volume":"38","author":[{"given":"Jean Charle","family":"Yaacoub","sequence":"first","affiliation":[{"name":"Vancouver Prostate Centre, Department of Urologic Sciences, The University of British Columbia , Vancouver, BC V6H 3Z6, Canada"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"James","family":"Gleave","sequence":"additional","affiliation":[{"name":"Vancouver Prostate Centre, Department of Urologic Sciences, The University of British Columbia , Vancouver, BC V6H 3Z6, Canada"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8299-1976","authenticated-orcid":false,"given":"Francesco","family":"Gentile","sequence":"additional","affiliation":[{"name":"Vancouver Prostate Centre, Department of Urologic Sciences, The University of British Columbia , Vancouver, BC V6H 3Z6, Canada"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Abraham","family":"Stern","sequence":"additional","affiliation":[{"name":"NVIDIA Corporation , Santa Clara, CA 95051, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Artem","family":"Cherkasov","sequence":"additional","affiliation":[{"name":"Vancouver Prostate Centre, Department of Urologic Sciences, The University of British Columbia , Vancouver, BC V6H 3Z6, Canada"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"286","published-online":{"date-parts":[[2021,11,12]]},"reference":[{"key":"2023020108505576000_btab771-B1","doi-asserted-by":"crossref","first-page":"5832","DOI":"10.1021\/acs.jcim.0c01010","article-title":"Supercomputer-based ensemble docking drug discovery pipeline with application to Covid-19","volume":"60","author":"Acharya","year":"2020","journal-title":"J. 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