{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,28]],"date-time":"2025-11-28T12:00:58Z","timestamp":1764331258306,"version":"3.28.0"},"reference-count":35,"publisher":"IEEE","license":[{"start":{"date-parts":[[2024,6,30]],"date-time":"2024-06-30T00:00:00Z","timestamp":1719705600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2024,6,30]],"date-time":"2024-06-30T00:00:00Z","timestamp":1719705600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2024,6,30]]},"DOI":"10.1109\/cec60901.2024.10611839","type":"proceedings-article","created":{"date-parts":[[2024,8,8]],"date-time":"2024-08-08T17:55:15Z","timestamp":1723139715000},"page":"1-8","source":"Crossref","is-referenced-by-count":3,"title":["Evaluation Framework for AI -driven Molecular Design of Multi-target Drugs: Brain Diseases as a Case Study"],"prefix":"10.1109","author":[{"given":"Arthur","family":"Cerveira","sequence":"first","affiliation":[{"name":"Programa de P&#x00F3;s-gradua&#x00E7;&#x00E3;o em Computa&#x00E7;&#x00E3;o (PPGC)"}]},{"given":"Frederico","family":"Kremer","sequence":"additional","affiliation":[{"name":"Hub de Inova&#x00E7;&#x00E3;o em Intelig&#x00EA;ncia Artificial (H2IA)"}]},{"given":"Darling","family":"Louren\u00e7o","sequence":"additional","affiliation":[{"name":"Universidade Federal de Pelotas (UFPel),Omixlab, Centro de Desenvolvimento Tecnol&#x00F3;gico (CDTec),Brazil"}]},{"given":"Ulisses B.","family":"Corr\u00eaa","sequence":"additional","affiliation":[{"name":"Programa de P&#x00F3;s-gradua&#x00E7;&#x00E3;o em Computa&#x00E7;&#x00E3;o (PPGC)"}]}],"member":"263","reference":[{"volume-title":"Basic Principles of Drug Discovery and Development","year":"2021","author":"Blass","key":"ref1"},{"key":"ref2","doi-asserted-by":"publisher","DOI":"10.3390\/pharmaceutics15010049"},{"issue":"7","key":"ref3","doi-asserted-by":"crossref","first-page":"675","DOI":"10.1007\/s10822-013-9672-4","article-title":"Estimation of the size of drug-like chemical space based on gdb-17 data","volume":"27","author":"Polishchuk","year":"2013","journal-title":"Journal of Computer-Aided Molecular Design"},{"issue":"11","key":"ref4","doi-asserted-by":"crossref","first-page":"2707","DOI":"10.1016\/j.drudis.2021.05.019","article-title":"De novo molecular design and generative models","volume":"26","author":"Meyers","year":"2021","journal-title":"Drug Discovery Today"},{"issue":"9","key":"ref5","doi-asserted-by":"crossref","first-page":"495","DOI":"10.1016\/j.drudis.2013.01.008","article-title":"Shifting from the single to the multitarget paradigm in drug discovery","volume":"18","author":"Medina-Franco","year":"2013","journal-title":"Drug Discovery Today"},{"key":"ref6","doi-asserted-by":"publisher","DOI":"10.1021\/jm058225d"},{"key":"ref7","doi-asserted-by":"publisher","DOI":"10.2174\/0929867324666170112112734"},{"key":"ref8","doi-asserted-by":"crossref","first-page":"200","DOI":"10.1016\/j.ejmech.2019.02.076","article-title":"Advancement of multi-target drug discoveries and promising applications in the field of alzheimers disease","volume":"169","author":"Wang","year":"2019","journal-title":"European Journal of Medicinal Chemistry"},{"key":"ref9","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00839"},{"key":"ref10","doi-asserted-by":"crossref","first-page":"108564","DOI":"10.1016\/j.jmgm.2023.108564","article-title":"Bambu and its applications in the discovery of active molecules against melanoma","volume":"124","author":"Guidotti","year":"2023","journal-title":"Journal of Molecular Graphics and Modelling"},{"key":"ref11","doi-asserted-by":"publisher","DOI":"10.1590\/s2175-97902018000001010"},{"issue":"3","key":"ref12","doi-asserted-by":"crossref","first-page":"e427","DOI":"10.1016\/j.ddtec.2013.02.001","article-title":"Multi-objective optimization methods in drug design","volume":"10","author":"Nicolaou","year":"2013","journal-title":"Drug Discovery Today: Technologies"},{"key":"ref13","doi-asserted-by":"publisher","DOI":"10.1016\/j.tips.2020.04.008"},{"issue":"1","key":"ref14","doi-asserted-by":"crossref","first-page":"112","DOI":"10.1186\/s13321-023-00781-1","article-title":"On the difficulty of validating molecular generative models realistically: a case study on public and proprietary data","volume":"15","author":"Handa","year":"2023","journal-title":"Journal of Cheminformatics"},{"key":"ref15","doi-asserted-by":"publisher","DOI":"10.1038\/s42004-022-00733-0"},{"key":"ref16","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1038\/s41572-021-00269-y","article-title":"Alzheimer disease","volume":"7","author":"Knopman","year":"2021","journal-title":"Nature Reviews Disease Primers"},{"issue":"1","key":"ref17","doi-asserted-by":"crossref","first-page":"289","DOI":"10.1038\/s41597-021-01069-5","article-title":"A curated diverse molecular database of blood-brain barrier permeability with chemical descriptors","volume":"8","author":"Meng","year":"2021","journal-title":"Scientific Data"},{"key":"ref18","doi-asserted-by":"publisher","DOI":"10.1021\/jm501535r"},{"key":"ref19","doi-asserted-by":"publisher","DOI":"10.2174\/138945012799499794"},{"key":"ref20","doi-asserted-by":"publisher","DOI":"10.3389\/fpsyt.2017.00042"},{"key":"ref21","doi-asserted-by":"publisher","DOI":"10.3390\/ijms19103105"},{"key":"ref22","doi-asserted-by":"publisher","DOI":"10.1515\/revneuro-2013-0011"},{"key":"ref23","doi-asserted-by":"publisher","DOI":"10.1038\/s41392-023-01353-3"},{"key":"ref24","first-page":"S10","article-title":"Behavioral disorders in parkinsons disease: The role of dopamine","volume-title":"Parkinsonism & Related Disorders","volume":"20","author":"Antonelli"},{"key":"ref25","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkad976"},{"volume-title":"Mixtral of experts","year":"2024","author":"Jiang","key":"ref26"},{"article-title":"Lo-hi: Practical ml drug discovery benchmark","volume-title":"Thirty-seventh Conference on Neural Information Processing Systems Datasets and Benchmarks Track","author":"Steshin","key":"ref27"},{"key":"ref28","doi-asserted-by":"publisher","DOI":"10.1109\/transai60598.2023.00013"},{"key":"ref29","doi-asserted-by":"publisher","DOI":"10.1038\/s41597-021-01069-5"},{"key":"ref30","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-1-8"},{"key":"ref31","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-023-00678-z"},{"key":"ref32","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.7b00512"},{"article-title":"Exploring deep recurrent models with reinforcement learning for molecule design","volume-title":"6th International Conference on Learning Representations, ICLR 2018","author":"Neil","key":"ref33"},{"key":"ref34","doi-asserted-by":"publisher","DOI":"10.1246\/cl.180665"},{"key":"ref35","doi-asserted-by":"publisher","DOI":"10.1039\/c8sc05372c"}],"event":{"name":"2024 IEEE Congress on Evolutionary Computation (CEC)","start":{"date-parts":[[2024,6,30]]},"location":"Yokohama, Japan","end":{"date-parts":[[2024,7,5]]}},"container-title":["2024 IEEE Congress on Evolutionary Computation (CEC)"],"original-title":[],"link":[{"URL":"http:\/\/xplorestaging.ieee.org\/ielx8\/10609966\/10611750\/10611839.pdf?arnumber=10611839","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,8,11]],"date-time":"2024-08-11T04:22:01Z","timestamp":1723350121000},"score":1,"resource":{"primary":{"URL":"https:\/\/ieeexplore.ieee.org\/document\/10611839\/"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,6,30]]},"references-count":35,"URL":"https:\/\/doi.org\/10.1109\/cec60901.2024.10611839","relation":{},"subject":[],"published":{"date-parts":[[2024,6,30]]}}}