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Early screening needs to ensure that all bioactive compounds are ranked in the first positions despite of the number of false positives, while a second screening round is aimed at increasing the prediction accuracy.<\/jats:p>\n<\/jats:sec><jats:sec>\n<jats:title>Results<\/jats:title>\n<jats:p>A novel CNN architecture is presented to this aim, which predicts bioactivity of candidate compounds on CDK1 using a combination of molecular fingerprints as their vector representation, and has been trained suitably to achieve good results as regards both enrichment factor and accuracy in different screening modes (98<jats:italic>.<\/jats:italic>55% accuracy in active-only selection, and 98<jats:italic>.<\/jats:italic>88% in high precision discrimination).<\/jats:p>\n<\/jats:sec><jats:sec>\n<jats:title>Conclusion<\/jats:title>\n<jats:p>The proposed architecture outperforms state-of-the-art ML approaches, and some interesting insights on molecular fingerprints are devised.<\/jats:p>\n<\/jats:sec>","DOI":"10.1186\/s12859-020-03645-9","type":"journal-article","created":{"date-parts":[[2020,9,16]],"date-time":"2020-09-16T04:07:47Z","timestamp":1600229267000},"update-policy":"http:\/\/dx.doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":18,"title":["Convolutional architectures for virtual screening"],"prefix":"10.1186","volume":"21","author":[{"given":"Isabella","family":"Mendolia","sequence":"first","affiliation":[]},{"given":"Salvatore","family":"Contino","sequence":"additional","affiliation":[]},{"given":"Ugo","family":"Perricone","sequence":"additional","affiliation":[]},{"given":"Edoardo","family":"Ardizzone","sequence":"additional","affiliation":[]},{"given":"Roberto","family":"Pirrone","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2020,9,16]]},"reference":[{"issue":"3","key":"3645_CR1","doi-asserted-by":"publisher","first-page":"318","DOI":"10.1016\/j.drudis.2014.10.012","volume":"20","author":"A Lavecchia","year":"2015","unstructured":"Lavecchia A. 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