{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T17:00:02Z","timestamp":1782925202444,"version":"3.54.5"},"reference-count":49,"publisher":"Oxford University Press (OUP)","issue":"2","license":[{"start":{"date-parts":[[2024,2,22]],"date-time":"2024-02-22T00:00:00Z","timestamp":1708560000000},"content-version":"vor","delay-in-days":31,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100012166","name":"National Key Research and Development Program of China","doi-asserted-by":"publisher","award":["2022YFA1004303"],"award-info":[{"award-number":["2022YFA1004303"]}],"id":[{"id":"10.13039\/501100012166","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Foundation of State Key Laboratory of HPCL","award":["2023-KJWHPCL-01"],"award-info":[{"award-number":["2023-KJWHPCL-01"]}]},{"name":"Science Foundation for Indigenous Innovation of National University of Defense Technology","award":["23-ZZCX-JDZ-08"],"award-info":[{"award-number":["23-ZZCX-JDZ-08"]}]},{"DOI":"10.13039\/501100001809","name":"National Science Foundation of China","doi-asserted-by":"publisher","award":["22173118"],"award-info":[{"award-number":["22173118"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Excellent Youth Foundation of Hunan Province","award":["2021JJ10068"],"award-info":[{"award-number":["2021JJ10068"]}]},{"name":"Key scientific research projects in higher education institutions of Henan Province","award":["24A520036"],"award-info":[{"award-number":["24A520036"]}]},{"name":"HKBU Strategic Development Fund project","award":["SDF19-0402-P02"],"award-info":[{"award-number":["SDF19-0402-P02"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2024,1,22]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:p>Drug discovery and development constitute a laborious and costly undertaking. The success of a drug hinges not only good efficacy but also acceptable absorption, distribution, metabolism, elimination, and toxicity (ADMET) properties. Overall, up to 50% of drug development failures have been contributed from undesirable ADMET profiles. As a multiple parameter objective, the optimization of the ADMET properties is extremely challenging owing to the vast chemical space and limited human expert knowledge. In this study, a freely available platform called Chemical Molecular Optimization, Representation and Translation (ChemMORT) is developed for the optimization of multiple ADMET endpoints without the loss of potency (https:\/\/cadd.nscc-tj.cn\/deploy\/chemmort\/). ChemMORT contains three modules: Simplified Molecular Input Line Entry System (SMILES) Encoder, Descriptor Decoder and Molecular Optimizer. The SMILES Encoder can generate the molecular representation with a 512-dimensional vector, and the Descriptor Decoder is able to translate the above representation to the corresponding molecular structure with high accuracy. Based on reversible molecular representation and particle swarm optimization strategy, the Molecular Optimizer can be used to effectively optimize undesirable ADMET properties without the loss of bioactivity, which essentially accomplishes the design of inverse QSAR. The constrained multi-objective optimization of the poly (ADP-ribose) polymerase-1 inhibitor is provided as the case to explore the utility of ChemMORT.<\/jats:p>","DOI":"10.1093\/bib\/bbae008","type":"journal-article","created":{"date-parts":[[2024,2,22]],"date-time":"2024-02-22T19:14:01Z","timestamp":1708629241000},"source":"Crossref","is-referenced-by-count":24,"title":["ChemMORT: an automatic ADMET optimization platform using deep learning and multi-objective particle swarm optimization"],"prefix":"10.1093","volume":"25","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6823-1882","authenticated-orcid":false,"given":"Jia-Cai","family":"Yi","sequence":"first","affiliation":[{"name":"School of Computer Science, National University of Defense Technology , Changsha 410073, Hunan , PR China"},{"name":"Xiangya School of Pharmaceutical Sciences, Central South University , Changsha 410013, Hunan , P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zi-Yi","family":"Yang","sequence":"additional","affiliation":[{"name":"Xiangya School of Pharmaceutical Sciences, Central South University , Changsha 410013, Hunan , P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wen-Tao","family":"Zhao","sequence":"additional","affiliation":[{"name":"School of Computer Science, National University of Defense Technology , Changsha 410073, Hunan , PR China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhi-Jiang","family":"Yang","sequence":"additional","affiliation":[{"name":"Xiangya School of Pharmaceutical Sciences, Central South University , Changsha 410013, Hunan , P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7187-435X","authenticated-orcid":false,"given":"Xiao-Chen","family":"Zhang","sequence":"additional","affiliation":[{"name":"School of Computer Science, National University of Defense Technology , Changsha 410073, Hunan , PR China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Cheng-Kun","family":"Wu","sequence":"additional","affiliation":[{"name":"State Key Laboratory of High-Performance Computing , Changsha 410073, Hunan , PR China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ai-Ping","family":"Lu","sequence":"additional","affiliation":[{"name":"Institute for Advancing Translational Medicine in Bone and Joint Diseases , School of Chinese Medicine, , Hong Kong SAR , P. R. China"},{"name":"Hong Kong Baptist University , School of Chinese Medicine, , Hong Kong SAR , P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3604-3785","authenticated-orcid":false,"given":"Dong-Sheng","family":"Cao","sequence":"additional","affiliation":[{"name":"Xiangya School of Pharmaceutical Sciences, Central South University , Changsha 410013, Hunan , P. R. China"},{"name":"Institute for Advancing Translational Medicine in Bone and Joint Diseases , School of Chinese Medicine, , Hong Kong SAR , P. R. China"},{"name":"Hong Kong Baptist University , School of Chinese Medicine, , Hong Kong SAR , P. R. 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