{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,8]],"date-time":"2026-06-08T09:00:34Z","timestamp":1780909234502,"version":"3.54.1"},"reference-count":168,"publisher":"American Chemical Society (ACS)","issue":"11","license":[{"start":{"date-parts":[[2026,5,27]],"date-time":"2026-05-27T00:00:00Z","timestamp":1779840000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,5,27]],"date-time":"2026-05-27T00:00:00Z","timestamp":1779840000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,5,27]],"date-time":"2026-05-27T00:00:00Z","timestamp":1779840000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100018227","name":"National Research Foundation of Ukraine","doi-asserted-by":"publisher","award":["2023.05\/0019"],"award-info":[{"award-number":["2023.05\/0019"]}],"id":[{"id":"10.13039\/100018227","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2026,6,8]]},"DOI":"10.1021\/acs.jcim.6c00407","type":"journal-article","created":{"date-parts":[[2026,5,27]],"date-time":"2026-05-27T06:21:15Z","timestamp":1779862875000},"page":"6313-6333","source":"Crossref","is-referenced-by-count":0,"title":["When Trees Guide Molecules: Multiobjective Search in\n                    <i>de Novo<\/i>\n                    Drug Design"],"prefix":"10.1021","volume":"66","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3094-6414","authenticated-orcid":true,"given":"Maksym","family":"Druchok","sequence":"first","affiliation":[{"name":"SoftServe, Inc., 2d Sadova Street, 79021 Lviv, Ukraine"},{"name":"Yukhnovskii Institute for Condensed Matter Physics, 1 Svientsitskii Street, 79011 Lviv, Ukraine"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0452-6873","authenticated-orcid":true,"given":"Andrij","family":"Rovenchak","sequence":"additional","affiliation":[{"name":"SoftServe, Inc., 2d Sadova Street, 79021 Lviv, Ukraine"},{"name":"Professor Ivan Vakarchuk Department for Theoretical Physics, Ivan Franko National University of Lviv, 12 Drahomanov Street, 79005 Lviv, Ukraine"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,5,27]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/ci400187y"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.201501919"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1038\/nrd.2017.232"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1007\/s10462-024-10714-5"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.3390\/ijms10125135"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1038\/nbt.3300"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1515\/jib-2018-0065"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c00643"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.3390\/ddc3010009"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1097\/MS9.0000000000002438"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/ci034243x"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1038\/s41597-019-0151-1"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1038\/s41597-022-01154-3"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1038\/s41597-024-03105-6"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c00308"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1002\/minf.201500052"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1016\/j.xphs.2017.12.013"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1039\/D0CC07384A"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1002\/jat.2550050403"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1111\/j.1539-6924.1991.tb00636.x"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/ci034080c"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkn850"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-019-0383-2"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c01164"},{"key":"ref25\/cit25","unstructured":"Nicklaus, M. C. Team Toxicity measurements for 80,081 unique compounds, 2022. https:\/\/cactus.nci.nih.gov\/download\/acute-toxicity-db\/ (accessed Jan 17, 2025)."},{"key":"ref26\/cit26","unstructured":"PDBbind. http:\/\/www.pdbbind.org.cn (accessed Oct 05, 2024)."},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/jm030580l"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.6b00491"},{"key":"ref29\/cit29","unstructured":"BindingDB. https:\/\/www.bindingdb.org (accessed\nJan 20, 2025)."},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.2174\/1386207013330670"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1002\/1097-0282(2002)61:2<127::AID-BIP10076>3.0.CO;2-N"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkl999"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkv1072"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.26831"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c01149"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1038\/ncpneuro0618"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0003081"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/ci4002712"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-015-0110-6"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-015-0098-y"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0175410"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00565"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1016\/j.compbiolchem.2021.107529"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.9b01426"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.3390\/ijms21228424"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btz538"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.3390\/molecules26226761"},{"key":"ref48\/cit48","volume-title":"Reinforcement Learning: An Introduction","author":"Sutton R. S.","year":"1998"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-024-00812-5"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-017-0235-x"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00325"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1039\/D1SC04444C"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.26826"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1002\/adbi.202400114"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.4c03044"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1586\/ecp.12.74"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1002\/cbic.202300816"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.3390\/ijms24032026"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2024.103992"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1093\/bib\/bbae338"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.3389\/frhem.2024.1305741"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2023.102769"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-024-00936-8"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-025-57582-3"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1186\/s12859-026-06405-3"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.5c00689"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5c01203"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1557\/mrc.2019.40"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.3390\/ph17020161"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c01220"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.4c00759"},{"key":"ref72\/cit72","first-page":"arXiv:2412.0080","author":"Zhao J.","year":"2024","journal-title":"arXiv"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1038\/s42005-020-0338-y"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1093\/bib\/bbae247"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1038\/nature25978"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1039\/D0SC04184J"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1038\/s42256-024-00809-7"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1039\/C9SC01928F"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c00787"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-021-00561-9"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c00963"},{"key":"ref82\/cit82","first-page":"2672","volume":"27","author":"Goodfellow I. J.","year":"2014","journal-title":"Adv. Neural Inf. Process. Syst."},{"key":"ref83\/cit83","first-page":"arXiv:1312.6114","author":"Kingma D. P.","year":"2014","journal-title":"arXiv"},{"key":"ref84\/cit84","unstructured":"Rezende, D. J.; Mohamed, S.; Wierstra, D. Stochastic Backpropagation and Approximate Inference in Deep Generative Models.\n                      Proceedings of the 31st International Conference on Machine Learning\n                      ; PMLR: Beijing, China, 2014; pp 1278\u20131286."},{"key":"ref85\/cit85","doi-asserted-by":"publisher","DOI":"10.1021\/acs.molpharmaceut.7b00346"},{"key":"ref86\/cit86","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-019-0404-1"},{"key":"ref87\/cit87","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2024.1331062"},{"key":"ref88\/cit88","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.7b00572"},{"key":"ref89\/cit89","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-018-0286-7"},{"key":"ref90\/cit90","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.0c01149"},{"key":"ref91\/cit91","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.26494"},{"key":"ref92\/cit92","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-021-25343-7"},{"key":"ref93\/cit93","first-page":"arXiv:2103.0386","author":"Maziarz K.","year":"2021","journal-title":"arXiv"},{"key":"ref94\/cit94","doi-asserted-by":"publisher","DOI":"10.1088\/2632-2153\/abf5b7"},{"key":"ref95\/cit95","doi-asserted-by":"publisher","DOI":"10.1038\/s42256-022-00541-0"},{"key":"ref96\/cit96","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.27292"},{"key":"ref97\/cit97","doi-asserted-by":"publisher","DOI":"10.1016\/S0092-8674(00)80949-6"},{"key":"ref98\/cit98","doi-asserted-by":"publisher","DOI":"10.1002\/med.21959"},{"key":"ref99\/cit99","doi-asserted-by":"publisher","DOI":"10.1038\/nsmb.3183"},{"key":"ref100\/cit100","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.0c00190"},{"key":"ref101\/cit101","doi-asserted-by":"publisher","DOI":"10.1016\/S0959-4388(02)00331-8"},{"key":"ref102\/cit102","doi-asserted-by":"publisher","DOI":"10.5665\/sleep.2232"},{"key":"ref103\/cit103","doi-asserted-by":"publisher","DOI":"10.1038\/sj.bjp.0703953"},{"key":"ref104\/cit104","doi-asserted-by":"publisher","DOI":"10.1124\/jpet.114.220392"},{"key":"ref105\/cit105","doi-asserted-by":"publisher","DOI":"10.1111\/bcp.14251"},{"key":"ref106\/cit106","doi-asserted-by":"publisher","DOI":"10.1111\/j.1476-5381.2011.01286.x"},{"key":"ref107\/cit107","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2022.861094"},{"key":"ref108\/cit108","doi-asserted-by":"publisher","DOI":"10.1021\/ci00057a005"},{"key":"ref109\/cit109","doi-asserted-by":"publisher","DOI":"10.1021\/ci00062a008"},{"key":"ref110\/cit110","unstructured":"James, C. A. OpenSMILES Specification, 2016 http:\/\/opensmiles.org\/opensmiles.html (accessed Oct 05, 2023)."},{"key":"ref111\/cit111","unstructured":"RDKit: Open-Source\nCheminformatics Software. http:\/\/www.rdkit.org (accessed July\n13, 2023)."},{"key":"ref112\/cit112","volume-title":"Nonlinear Multiobjective Optimization","author":"Miettinen K. M.","year":"1999"},{"key":"ref113\/cit113","doi-asserted-by":"publisher","DOI":"10.1007\/BF01197559"},{"key":"ref114\/cit114","volume-title":"Multi-Objective Optimization Using Evolutionary Algorithms","author":"Deb K.","year":"2001"},{"key":"ref115\/cit115","doi-asserted-by":"publisher","DOI":"10.1109\/TCIAIG.2012.2186810"},{"key":"ref116\/cit116","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00839"},{"key":"ref117\/cit117","doi-asserted-by":"publisher","DOI":"10.1021\/c160017a018"},{"key":"ref118\/cit118","doi-asserted-by":"publisher","DOI":"10.1021\/ci100050t"},{"key":"ref119\/cit119","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00616"},{"key":"ref120\/cit120","unstructured":"Chithrananda, S.; Grand, G.; Ramsundar, B. ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property Prediction. In\n                      Machine Learning for Molecules Workshop\n                      ; NeurIPS, 2020."},{"key":"ref121\/cit121","doi-asserted-by":"publisher","DOI":"10.1007\/bf00994018"},{"key":"ref122\/cit122","unstructured":"StandardScaler. https:\/\/scikit-learn.org\/stable\/modules\/generated\/sklearn.preprocessing.StandardScaler.html (accessed Mar 20, 2025)."},{"key":"ref123\/cit123","first-page":"arXiv:1912.0170","author":"Paszke A.","year":"2019","journal-title":"arXiv"},{"key":"ref124\/cit124","volume-title":"Handbook of Aqueous Solubility Data","author":"Yalkowsky S. H.","year":"2010","edition":"2"},{"key":"ref125\/cit125","doi-asserted-by":"publisher","DOI":"10.1208\/aapsj070110"},{"key":"ref126\/cit126","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2008.07.067"},{"key":"ref127\/cit127","doi-asserted-by":"publisher","DOI":"10.1038\/srep42717"},{"key":"ref128\/cit128","doi-asserted-by":"publisher","DOI":"10.1007\/s10953-022-01141-7"},{"key":"ref129\/cit129","unstructured":"Organic\nChemistry Portal logS Calculation \u2013 Osiris Property\nExplorer. https:\/\/www.organic-chemistry.org\/prog\/peo\/logS.html, (accessed Aug 26, 2025)."},{"key":"ref130\/cit130","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkab255"},{"key":"ref131\/cit131","unstructured":"SCBDD ADMETmesh ADMETlab 2.0. https:\/\/admetmesh.scbdd.com\/explanation\/index (accessed Aug 26, 2025)."},{"key":"ref132\/cit132","unstructured":"Cheng, A.; Merz, K. M., Jr. System and Method for Aqueous Solubility Prediction. U.S. Patent 6,957,151 B2, 2005."},{"key":"ref133\/cit133","volume-title":"Jean-Claude Bradley Open Melting Point Dataset","author":"Bradley J.-C.","year":"2014"},{"key":"ref134\/cit134","volume-title":"ONS Open Melting Point Collection ONSMP029","author":"Lang A.","year":"2012"},{"key":"ref135\/cit135","unstructured":"https:\/\/web.archive.org\/web\/20170428073202\/lxsrv7.oru.edu\/alang\/meltingpoints\/download.php (accessed Dec 20, 2024)."},{"key":"ref136\/cit136","unstructured":"Cheminfo Validation. https:\/\/docs.google.com\/spreadsheets\/d\/1qHN-KfVeK6qpQ4g5oFsWqpf4rotngxWLcIDnsU2EHMo\/ (accessed Dec 20, 2024)."},{"key":"ref137\/cit137","unstructured":"Annotations from\nDrugBank: Melting Point (Compound). https:\/\/pubchem.ncbi.nlm.nih.gov\/source\/DrugBank#data=Annotations (accessed Dec 20, 2024)."},{"key":"ref138\/cit138","doi-asserted-by":"publisher","DOI":"10.1021\/ci5005288"},{"key":"ref139\/cit139","doi-asserted-by":"publisher","DOI":"10.1002\/jps.2600751104"},{"key":"ref140\/cit140","doi-asserted-by":"publisher","DOI":"10.1096\/fj.07-9574LSF"},{"key":"ref141\/cit141","doi-asserted-by":"publisher","DOI":"10.1098\/rspb.1927.0030"},{"key":"ref142\/cit142","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chas.2c00088"},{"key":"ref143\/cit143","doi-asserted-by":"publisher","DOI":"10.1177\/0261192921994754"},{"key":"ref144\/cit144","doi-asserted-by":"publisher","DOI":"10.3390\/toxics10110706"},{"key":"ref145\/cit145","unstructured":"European\nUnion Regulation (EC).\n                      No 1272\/2008\nof the European Parliament\nand of the Council of 16 December 2008 on classification, labelling\nand packaging of substances and mixtures, amending and repealing Directives\n67\/548\/EEC and 1999\/45\/EC, and amending Regulation (EC) No 1907\/2006\n                      . Official Journal of the European Union, 2008."},{"key":"ref146\/cit146","volume-title":"United Nations Globally Harmonized System of Classification and Labelling of Chemicals (GHS)","year":"2021","edition":"9"},{"key":"ref147\/cit147","unstructured":"Environmental Protection Agency 40 CFR \u00a7 156.62 - Toxicity Category, 2001. https:\/\/www.ecfr.gov\/current\/title-40\/part-156\/section-156.62; Subpart D of Part 156, Source: 66 FR 64764, (accessed Dec 14, 2001)."},{"key":"ref148\/cit148","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1810847116"},{"key":"ref149\/cit149","doi-asserted-by":"publisher","DOI":"10.1186\/s12859-017-1960-x"},{"key":"ref150\/cit150","doi-asserted-by":"publisher","DOI":"10.1016\/j.heliyon.2020.e04639"},{"key":"ref151\/cit151","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-021-83679-y"},{"key":"ref152\/cit152","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.9b02221"},{"key":"ref153\/cit153","doi-asserted-by":"publisher","DOI":"10.1021\/jm201706b"},{"key":"ref154\/cit154","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.200900300"},{"key":"ref155\/cit155","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-018-0283-x"},{"key":"ref156\/cit156","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.4c00855"},{"key":"ref157\/cit157","doi-asserted-by":"publisher","DOI":"10.1016\/j.fuel.2022.123836"},{"key":"ref158\/cit158","doi-asserted-by":"publisher","DOI":"10.1002\/adts.202200503"},{"key":"ref159\/cit159","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.5c04588"},{"key":"ref160\/cit160","doi-asserted-by":"publisher","DOI":"10.1039\/C7SC02664A"},{"key":"ref161\/cit161","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.9b01787"},{"key":"ref162\/cit162","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21334"},{"key":"ref163\/cit163","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00203"},{"key":"ref164\/cit164","unstructured":"SwissDock:\nwebserver. https:\/\/www.swissdock.ch (accessed\nApr, 2026)."},{"key":"ref165\/cit165","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-1-8"},{"key":"ref166\/cit166","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkad1004"},{"key":"ref167\/cit167","unstructured":"CHEMBL\nDatabase Release 36\n                      , 2025."},{"key":"ref168\/cit168","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-022-33880-y"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.6c00407","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.6c00407","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,6,8]],"date-time":"2026-06-08T08:11:55Z","timestamp":1780906315000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.6c00407"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,5,27]]},"references-count":168,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2026,6,8]]}},"alternative-id":["10.1021\/acs.jcim.6c00407"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.6c00407","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,5,27]]}}}