{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,30]],"date-time":"2026-01-30T04:22:04Z","timestamp":1769746924281,"version":"3.49.0"},"reference-count":6,"publisher":"Oxford University Press (OUP)","issue":"13","license":[{"start":{"date-parts":[[2020,5,5]],"date-time":"2020-05-05T00:00:00Z","timestamp":1588636800000},"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\/501100000780","name":"European Commission","doi-asserted-by":"publisher","award":["ERC CoG 772230"],"award-info":[{"award-number":["ERC CoG 772230"]}],"id":[{"id":"10.13039\/501100000780","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Berlin Mathematics center"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2020,7,1]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:sec>\n                  <jats:title>Summary<\/jats:title>\n                  <jats:p>Optimizing small molecules in a drug discovery project is a notoriously difficult task as multiple molecular properties have to be considered and balanced at the same time. In this work, we present our novel interactive in silico compound optimization platform termed gr\u00fcnifai to support the ideation of the next generation of compounds under the constraints of a multiparameter objective. gr\u00fcnifai integrates adjustable in silico models, a continuous representation of the chemical space, a scalable particle swarm optimization algorithm and the possibility to actively steer the compound optimization through providing feedback on generated intermediate structures.<\/jats:p>\n               <\/jats:sec>\n               <jats:sec>\n                  <jats:title>Availability and implementation<\/jats:title>\n                  <jats:p>Source code and documentation are freely available under an MIT license and are openly available on GitHub (https:\/\/github.com\/jrwnter\/gruenifai). The backend, including the optimization method and distribution on multiple GPU nodes is written in Python 3. The frontend is written in ReactJS.<\/jats:p>\n               <\/jats:sec>","DOI":"10.1093\/bioinformatics\/btaa271","type":"journal-article","created":{"date-parts":[[2020,4,27]],"date-time":"2020-04-27T11:09:23Z","timestamp":1587985763000},"page":"4093-4094","source":"Crossref","is-referenced-by-count":11,"title":["gr\u00fcnifai: interactive multiparameter optimization of molecules in a continuous vector space"],"prefix":"10.1093","volume":"36","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0576-593X","authenticated-orcid":false,"given":"Robin","family":"Winter","sequence":"first","affiliation":[{"name":"Department of Digital Technologies , Bayer AG, Berlin 13353, Germany"},{"name":"Department of Mathematics and Computer Science , Freie Universit\u00e4t Berlin, Berlin 14195, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Joren","family":"Retel","sequence":"additional","affiliation":[{"name":"Department of Digital Technologies , Bayer AG, Berlin 13353, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Frank","family":"No\u00e9","sequence":"additional","affiliation":[{"name":"Department of Mathematics and Computer Science , Freie Universit\u00e4t Berlin, Berlin 14195, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Djork-Arn\u00e9","family":"Clevert","sequence":"additional","affiliation":[{"name":"Department of Digital Technologies , Bayer AG, Berlin 13353, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Andreas","family":"Steffen","sequence":"additional","affiliation":[{"name":"Department of Digital Technologies , Bayer AG, Berlin 13353, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"286","published-online":{"date-parts":[[2020,5,5]]},"reference":[{"key":"2023062300444338700_btaa271-B1","doi-asserted-by":"crossref","first-page":"1096","DOI":"10.1021\/acs.jcim.8b00839","article-title":"GuacaMol: benchmarking models for de novo molecular design","volume":"59","author":"Brown","year":"2019","journal-title":"J. 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