{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,22]],"date-time":"2026-07-22T19:57:48Z","timestamp":1784750268519,"version":"3.55.0"},"reference-count":15,"publisher":"Oxford University Press (OUP)","issue":"7","license":[{"start":{"date-parts":[[2018,8,29]],"date-time":"2018-08-29T00:00:00Z","timestamp":1535500800000},"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\/501100003329","name":"MINECO","doi-asserted-by":"publisher","award":["BIO2017-82628-P"],"award-info":[{"award-number":["BIO2017-82628-P"]}],"id":[{"id":"10.13039\/501100003329","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003329","name":"MINECO","doi-asserted-by":"publisher","award":["MDM-2014-0370"],"award-info":[{"award-number":["MDM-2014-0370"]}],"id":[{"id":"10.13039\/501100003329","id-type":"DOI","asserted-by":"publisher"}]},{"name":"European Union\u2019s Horizon 2020 research and innovation programme","award":["675451"],"award-info":[{"award-number":["675451"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2019,4,1]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:sec><jats:title>Summary<\/jats:title><jats:p>Virtual screening pipelines are one of the most popular used tools in structure-based drug discovery, since they can can reduce both time and cost associated with experimental assays. Recent advances in deep learning methodologies have shown that these outperform classical scoring functions at discriminating binder protein-ligand complexes. Here, we present BindScope, a web application for large-scale active-inactive classification of compounds based on deep convolutional neural networks. Performance is on a pair with current state-of-the-art pipelines. Users can screen on the order of hundreds of compounds at once and interactively visualize the results.<\/jats:p><\/jats:sec><jats:sec><jats:title>Availability and implementation<\/jats:title><jats:p>BindScope is available as part of the PlayMolecule.org web application suite.<\/jats:p><\/jats:sec><jats:sec><jats:title>Supplementary information<\/jats:title><jats:p>Supplementary data are available at Bioinformatics online.<\/jats:p><\/jats:sec>","DOI":"10.1093\/bioinformatics\/bty758","type":"journal-article","created":{"date-parts":[[2018,8,29]],"date-time":"2018-08-29T19:37:49Z","timestamp":1535571469000},"page":"1237-1238","source":"Crossref","is-referenced-by-count":47,"title":["PlayMolecule BindScope: large scale CNN-based virtual screening on the web"],"prefix":"10.1093","volume":"35","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4143-4609","authenticated-orcid":false,"given":"Miha","family":"Skalic","sequence":"first","affiliation":[{"name":"Computational Biophysics Laboratory, Universitat Pompeu Fabra, Barcelona Biomedical Research Park, Barcelona, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gerard","family":"Mart\u00ednez-Rosell","sequence":"additional","affiliation":[{"name":"Computational Biophysics Laboratory, Universitat Pompeu Fabra, Barcelona Biomedical Research Park, Barcelona, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jos\u00e9","family":"Jim\u00e9nez","sequence":"additional","affiliation":[{"name":"Computational Biophysics Laboratory, Universitat Pompeu Fabra, Barcelona Biomedical Research Park, Barcelona, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gianni","family":"De Fabritiis","sequence":"additional","affiliation":[{"name":"Computational Biophysics Laboratory, Universitat Pompeu Fabra, Barcelona Biomedical Research Park, Barcelona, Spain"},{"name":"Instituci\u00f3 Catalana de Recerca i Estudis Avan\u00e7ats (ICREA), Barcelona, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"286","published-online":{"date-parts":[[2018,8,29]]},"reference":[{"key":"2023013107274964300_bty758-B1","doi-asserted-by":"crossref","first-page":"878","DOI":"10.15252\/msb.20156651","article-title":"Deep learning for computational biology","volume":"12","author":"Angermueller","year":"2016","journal-title":"Mol. 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