{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,11,3]],"date-time":"2026-11-03T13:22:54Z","timestamp":1793712174203,"version":"4.6.1"},"reference-count":102,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2024,11,1]],"date-time":"2024-11-01T00:00:00Z","timestamp":1730419200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2024,11,1]],"date-time":"2024-11-01T00:00:00Z","timestamp":1730419200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2024,11,1]],"date-time":"2024-11-01T00:00:00Z","timestamp":1730419200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2024,11,1]],"date-time":"2024-11-01T00:00:00Z","timestamp":1730419200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2024,11,1]],"date-time":"2024-11-01T00:00:00Z","timestamp":1730419200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2024,11,1]],"date-time":"2024-11-01T00:00:00Z","timestamp":1730419200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2024,11,1]],"date-time":"2024-11-01T00:00:00Z","timestamp":1730419200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["European Journal of Medicinal Chemistry"],"published-print":{"date-parts":[[2024,11]]},"DOI":"10.1016\/j.ejmech.2024.116776","type":"journal-article","created":{"date-parts":[[2024,8,16]],"date-time":"2024-08-16T19:14:56Z","timestamp":1723835696000},"page":"116776","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":21,"special_numbering":"C","title":["MalariaFlow: A comprehensive deep learning platform for multistage phenotypic antimalarial drug discovery"],"prefix":"10.1016","volume":"277","author":[{"given":"Mujie","family":"Lin","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Junxi","family":"Cai","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yuancheng","family":"Wei","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xinru","family":"Peng","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Qianhui","family":"Luo","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Biaoshun","family":"Li","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yihao","family":"Chen","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5116-7749","authenticated-orcid":false,"given":"Ling","family":"Wang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.ejmech.2024.116776_bib1","series-title":"World Malaria Report 2023","year":"2023"},{"key":"10.1016\/j.ejmech.2024.116776_bib2","series-title":"World Malaria Report 2022","year":"2022"},{"issue":"6872","key":"10.1016\/j.ejmech.2024.116776_bib3","doi-asserted-by":"crossref","first-page":"673","DOI":"10.1038\/415673a","article-title":"The pathogenic basis of malaria","volume":"415","author":"Miller","year":"2002","journal-title":"Nature"},{"issue":"11","key":"10.1016\/j.ejmech.2024.116776_bib4","doi-asserted-by":"crossref","first-page":"1356","DOI":"10.1093\/cid\/cir180","article-title":"Review of cases with the emerging fifth human malaria parasite, plasmodium knowlesi","volume":"52","author":"Kantele","year":"2011","journal-title":"Clin. Infect. Dis."},{"issue":"10203","key":"10.1016\/j.ejmech.2024.116776_bib5","doi-asserted-by":"crossref","first-page":"1056","DOI":"10.1016\/S0140-6736(19)31139-0","article-title":"Eradication within a generation: ambitious, achievable, and necessary","volume":"394","author":"Feachem","year":"2019","journal-title":"Lancet Lond. Engl."},{"issue":"6","key":"10.1016\/j.ejmech.2024.116776_bib6","doi-asserted-by":"crossref","first-page":"770","DOI":"10.1086\/322858","article-title":"Chloroquine-resistant malaria","volume":"184","author":"Wellems","year":"2001","journal-title":"J. Infect. Dis."},{"issue":"4","key":"10.1016\/j.ejmech.2024.116776_bib7","doi-asserted-by":"crossref","first-page":"704","DOI":"10.1046\/j.1365-2958.1999.01515.x","article-title":"Resistance mutations reveal the atovaquone-binding domain of cytochrome b in malaria parasites","volume":"33","author":"Srivastava","year":"2002","journal-title":"Mol. Microbiol."},{"issue":"3","key":"10.1016\/j.ejmech.2024.116776_bib8","doi-asserted-by":"crossref","first-page":"1130","DOI":"10.1073\/pnas.93.3.1130","article-title":"Transformation of plasmodium falciparum malaria parasites by homologous integration of plasmids that confer resistance to pyrimethamine","volume":"93","author":"Wu","year":"1996","journal-title":"Proc. Natl. Acad. Sci."},{"issue":"14","key":"10.1016\/j.ejmech.2024.116776_bib9","doi-asserted-by":"crossref","first-page":"3807","DOI":"10.1093\/emboj\/17.14.3807","article-title":"Allelic exchange at the endogenous genomic locus in plasmodium falciparum proves the role of dihydropteroate synthase in sulfadoxine-resistant malaria","volume":"17","author":"Triglia","year":"1998","journal-title":"EMBO J."},{"issue":"5","key":"10.1016\/j.ejmech.2024.116776_bib10","doi-asserted-by":"crossref","first-page":"411","DOI":"10.1056\/NEJMoa1314981","article-title":"Spread of Artemisinin resistance in plasmodium falciparum malaria","volume":"371","author":"Ashley","year":"2014","journal-title":"N. Engl. J. Med."},{"issue":"10335","key":"10.1016\/j.ejmech.2024.116776_bib11","article-title":"Malaria in 2022: a year of opportunity","volume":"399","author":"Lancet","year":"2022","journal-title":"Lancet"},{"issue":"9","key":"10.1016\/j.ejmech.2024.116776_bib12","doi-asserted-by":"crossref","DOI":"10.1371\/journal.ppat.1002178","article-title":"The next opportunity in anti-malaria drug discovery: the liver stage","volume":"7","author":"Derbyshire","year":"2011","journal-title":"PLoS Pathog."},{"issue":"1","key":"10.1016\/j.ejmech.2024.116776_bib13","doi-asserted-by":"crossref","first-page":"519","DOI":"10.1146\/annurev.ento.43.1.519","article-title":"Malaria parasite development in mosquitoes","volume":"43","author":"Beier","year":"1998","journal-title":"Annu. Rev. Entomol."},{"issue":"10","key":"10.1016\/j.ejmech.2024.116776_bib14","doi-asserted-by":"crossref","first-page":"807","DOI":"10.1038\/s41573-023-00772-9","article-title":"Antimalarial drug discovery: progress and approaches","volume":"22","author":"Siqueira-Neto","year":"2023","journal-title":"Nat. Rev. Drug Discov."},{"issue":"6061","key":"10.1016\/j.ejmech.2024.116776_bib15","doi-asserted-by":"crossref","first-page":"1372","DOI":"10.1126\/science.1211936","article-title":"Imaging of plasmodium liver stages to drive next-generation antimalarial drug discovery","volume":"334","author":"Meister","year":"2011","journal-title":"Science"},{"key":"10.1016\/j.ejmech.2024.116776_bib16","article-title":"Modeling relapsing malaria: emerging technologies to study parasite-host interactions in the liver","author":"Van der Wel","year":"2021","journal-title":"Front. Cell. Infect. Microbiol."},{"issue":"2","key":"10.1016\/j.ejmech.2024.116776_bib17","doi-asserted-by":"crossref","DOI":"10.1371\/journal.pmed.1001169","article-title":"The activities of current antimalarial drugs on the life cycle stages of plasmodium: a comparative study with human and rodent parasites","volume":"9","author":"Delves","year":"2012","journal-title":"PLoS Med."},{"issue":"1","key":"10.1016\/j.ejmech.2024.116776_bib18","article-title":"Inhibition of plasmodium sporogonic stages by Ivermectin and other avermectins. Parasit","volume":"12","author":"Azevedo","year":"2019","journal-title":"Vectors"},{"issue":"1","key":"10.1016\/j.ejmech.2024.116776_bib19","doi-asserted-by":"crossref","DOI":"10.1038\/s41421-020-00215-4","article-title":"A novel multistage antiplasmodial inhibitor targeting plasmodium falciparum histone deacetylase 1","volume":"6","author":"Huang","year":"2020","journal-title":"Cell Discov."},{"issue":"1","key":"10.1016\/j.ejmech.2024.116776_bib20","doi-asserted-by":"crossref","first-page":"167","DOI":"10.1104\/pp.19.00532","article-title":"Genome-wide target mapping shows histone deacetylase Complex1 regulates cell proliferation in cucumber Fruit1[OPEN]","volume":"182","author":"Zhang","year":"2020","journal-title":"Plant Physiol."},{"issue":"5","key":"10.1016\/j.ejmech.2024.116776_bib21","doi-asserted-by":"crossref","first-page":"626","DOI":"10.1002\/med.20082","article-title":"Plasmepsins as potential targets for new antimalarial therapy","volume":"26","author":"Ersmark","year":"2006","journal-title":"Med. Res. Rev."},{"key":"10.1016\/j.ejmech.2024.116776_bib22","author":"Edgar"},{"issue":"9","key":"10.1016\/j.ejmech.2024.116776_bib23","article-title":"Plasmodium falciparum: new molecular targets with potential for antimalarial drug development","volume":"7","author":"Dl","year":"2009","journal-title":"Expert Rev. Anti Infect. Ther."},{"issue":"4","key":"10.1016\/j.ejmech.2024.116776_bib24","doi-asserted-by":"crossref","first-page":"1348","DOI":"10.4269\/ajtmh.20-1165","article-title":"Chemoprotective antimalarial activity of P218 against plasmodium falciparum: a randomized, placebo-controlled volunteer infection study","volume":"104","author":"Chughlay","year":"2021","journal-title":"Am. J. Trop. Med. Hyg."},{"issue":"23","key":"10.1016\/j.ejmech.2024.116776_bib25","doi-asserted-by":"crossref","first-page":"21847","DOI":"10.1074\/jbc.M501100200","article-title":"High-throughput screening for potent and selective inhibitors of plasmodium falciparum dihydroorotate dehydrogenase*","volume":"280","author":"Baldwin","year":"2005","journal-title":"J. Biol. Chem."},{"issue":"8","key":"10.1016\/j.ejmech.2024.116776_bib27","doi-asserted-by":"crossref","DOI":"10.1371\/journal.ppat.1002156","article-title":"Phenotypic screens, chemical genomics, and antimalarial lead discovery","volume":"7","author":"Garcia-Bustos","year":"2011","journal-title":"PLoS Pathog."},{"issue":"9","key":"10.1016\/j.ejmech.2024.116776_bib28","doi-asserted-by":"crossref","first-page":"697","DOI":"10.1016\/j.pt.2016.04.014","article-title":"Phenotypic screens in antimalarial drug discovery","volume":"32","author":"Hovlid","year":"2016","journal-title":"Trends Parasitol."},{"issue":"7","key":"10.1016\/j.ejmech.2024.116776_bib29","doi-asserted-by":"crossref","DOI":"10.3390\/molecules21070853","article-title":"In silico mining for antimalarial structure-activity knowledge and discovery of novel antimalarial curcuminoids","volume":"21","author":"Viira","year":"2016","journal-title":"Molecules"},{"key":"10.1016\/j.ejmech.2024.116776_bib30","doi-asserted-by":"crossref","DOI":"10.3389\/fchem.2021.614073","article-title":"Use of artificial intelligence and machine learning for discovery of drugs for neglected tropical diseases","volume":"9","author":"Winkler","year":"2021","journal-title":"Front. Chem."},{"issue":"1","key":"10.1016\/j.ejmech.2024.116776_bib31","doi-asserted-by":"crossref","first-page":"101","DOI":"10.1080\/07391102.2023.2192799","article-title":"Silico modeling revealed phytomolecules derived from cymbopogon citratus (DC.) leaf extract as promising candidates for malaria therapy","volume":"42","author":"Evbuomwan","year":"2024","journal-title":"J. Biomol. Struct. Dyn."},{"key":"10.1016\/j.ejmech.2024.116776_bib32","article-title":"Ligand-based pharmacophore modeling, virtual screening and molecular dynamics simulations of Pfhsp90 fingerprint signatures in plasmodium malaria treatment","author":"Onyango","year":"2024","journal-title":"Preprints"},{"issue":"1","key":"10.1016\/j.ejmech.2024.116776_bib33","article-title":"In silico prediction and in vitro assessment of novel heterocyclics with antimalarial activity","volume":"123","author":"Mi","year":"2023","journal-title":"Parasitol. Res."},{"key":"10.1016\/j.ejmech.2024.116776_bib34","doi-asserted-by":"crossref","DOI":"10.1016\/j.ejmech.2023.115969","article-title":"Blood-stage antimalarial activity, favourable metabolic stability and in vivo toxicity of novel piperazine linked 7-chloroquinoline-triazole conjugates","volume":"264","author":"Uddin","year":"2024","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.ejmech.2024.116776_bib35","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1080\/07391102.2024.2302923","article-title":"Identification, characterization, and CADD analysis of plasmodium DMAP1 reveals it as a potential molecular target for new anti-malarial discovery","author":"Lawrence","year":"2024","journal-title":"J. Biomol. Struct. Dyn."},{"key":"10.1016\/j.ejmech.2024.116776_bib36","article-title":"Isoliquiritigenin from licorice root: a multi-stage anti-malarial with synergistic impact on multidrug-resistant","volume":"100396","author":"Kumar","year":"2024","journal-title":"P. Falciparum. Pharmacol. Res. - Mod. Chin. Med."},{"issue":"3","key":"10.1016\/j.ejmech.2024.116776_bib37","doi-asserted-by":"crossref","first-page":"445","DOI":"10.1021\/acs.jcim.6b00572","article-title":"Shared consensus machine learning models for predicting blood stage malaria inhibition","volume":"57","author":"Verras","year":"2017","journal-title":"J. Chem. Inf. Model."},{"issue":"9","key":"10.1016\/j.ejmech.2024.116776_bib38","doi-asserted-by":"crossref","DOI":"10.1371\/journal.pone.0204644","article-title":"Predictive classifier models built from natural products with antimalarial bioactivity using machine learning approach","volume":"13","author":"Egieyeh","year":"2018","journal-title":"PLoS One"},{"issue":"2","key":"10.1016\/j.ejmech.2024.116776_bib39","doi-asserted-by":"crossref","DOI":"10.1371\/journal.pcbi.1007025","article-title":"Deep learning-driven research for drug discovery: tackling malaria","volume":"16","author":"Neves","year":"2020","journal-title":"PLoS Comput. Biol."},{"key":"10.1016\/j.ejmech.2024.116776_bib40","article-title":"DeepMalaria: artificial intelligence driven discovery of potent antiplasmodials","volume":"10","author":"Arshadi","year":"2020","journal-title":"Front. Pharmacol."},{"issue":"7","key":"10.1016\/j.ejmech.2024.116776_bib41","doi-asserted-by":"crossref","first-page":"1093","DOI":"10.1002\/cmdc.202000685","article-title":"Artificial intelligence applied to the rapid identification of new antimalarial candidates with dual-stage activity","volume":"16","author":"Lima","year":"2021","journal-title":"ChemMedChem"},{"issue":"12","key":"10.1016\/j.ejmech.2024.116776_bib42","doi-asserted-by":"crossref","DOI":"10.3390\/biom11121750","article-title":"Antimalarial drug predictions using molecular descriptors and machine learning against plasmodium falciparum","volume":"11","author":"Mswahili","year":"2021","journal-title":"Biomolecules"},{"issue":"1","key":"10.1016\/j.ejmech.2024.116776_bib43","doi-asserted-by":"crossref","DOI":"10.1186\/s13321-021-00487-2","article-title":"MAIP: a web service for predicting blood-stage malaria inhibitors","volume":"13","author":"Bosc","year":"2021","journal-title":"J. Cheminf."},{"issue":"46","key":"10.1016\/j.ejmech.2024.116776_bib44","doi-asserted-by":"crossref","first-page":"43813","DOI":"10.1021\/acsomega.3c05664","article-title":"Machine learning approaches identify chemical features for stage-specific antimalarial compounds","volume":"8","author":"van Heerden","year":"2023","journal-title":"ACS Omega"},{"issue":"21","key":"10.1016\/j.ejmech.2024.116776_bib45","doi-asserted-by":"crossref","first-page":"5050","DOI":"10.1021\/acs.jcim.1c00584","article-title":"Predicting antimalarial activity in natural products using pretrained bidirectional encoder representations from Transformers","volume":"62","author":"Nguyen-Vo","year":"2022","journal-title":"J. Chem. Inf. Model."},{"issue":"4","key":"10.1016\/j.ejmech.2024.116776_bib46","doi-asserted-by":"crossref","first-page":"313","DOI":"10.1080\/1062936X.2020.1740890","article-title":"Classification models for predicting the antimalarial activity against plasmodium falciparum","volume":"31","author":"Liu","year":"2020","journal-title":"SAR QSAR Environ. Res."},{"issue":"8","key":"10.1016\/j.ejmech.2024.116776_bib47","doi-asserted-by":"crossref","first-page":"1553","DOI":"10.1021\/acsinfecdis.2c00189","article-title":"Random forest model predictions afford dual-stage antimalarial agents","volume":"8","author":"Mughal","year":"2022","journal-title":"ACS Infect. Dis."},{"issue":"1","key":"10.1016\/j.ejmech.2024.116776_bib48","doi-asserted-by":"crossref","first-page":"5","DOI":"10.1023\/A:1010933404324","article-title":"Random forests","volume":"45","author":"Breiman","year":"2001","journal-title":"Mach. Learn."},{"key":"10.1016\/j.ejmech.2024.116776_bib49","series-title":"KDD \u201816; Association for Computing Machinery: New York, NY, USA","first-page":"785","article-title":"XGBoost: a scalable tree boosting System. In proceedings of the 22nd acm SIGKDD international conference on knowledge discovery and data mining","author":"Chen","year":"2016"},{"issue":"16","key":"10.1016\/j.ejmech.2024.116776_bib50","doi-asserted-by":"crossref","first-page":"8749","DOI":"10.1021\/acs.jmedchem.9b00959","article-title":"Pushing the boundaries of molecular representation for drug discovery with the graph attention mechanism","volume":"63","author":"Xiong","year":"2020","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.ejmech.2024.116776_bib51","article-title":"Graph attention networks","author":"Veli\u010dkovi\u0107","year":"2018","journal-title":"arXiv"},{"key":"10.1016\/j.ejmech.2024.116776_bib52","article-title":"Convolutional networks on graphs for learning molecular fingerprints","author":"Duvenaud","year":"2015","journal-title":"ArXiv"},{"key":"10.1016\/j.ejmech.2024.116776_bib53","article-title":"Neural message passing for quantum chemistry","author":"Gilmer","year":"2017","journal-title":"arXiv"},{"issue":"6","key":"10.1016\/j.ejmech.2024.116776_bib54","doi-asserted-by":"crossref","DOI":"10.1093\/bib\/bbac408","article-title":"FP-GNN: a versatile deep learning architecture for enhanced molecular property prediction","volume":"23","author":"Cai","year":"2022","journal-title":"Briefings Bioinf."},{"issue":"1","key":"10.1016\/j.ejmech.2024.116776_bib55","doi-asserted-by":"crossref","first-page":"43","DOI":"10.1021\/acs.jcim.2c01099","article-title":"HiGNN: a hierarchical informative graph neural network for molecular property prediction equipped with feature-wise attention","volume":"63","author":"Zhu","year":"2023","journal-title":"J. Chem. Inf. Model."},{"issue":"6","key":"10.1016\/j.ejmech.2024.116776_bib56","doi-asserted-by":"crossref","DOI":"10.1093\/bib\/bbad398","article-title":"FG-BERT: a generalized and self-supervised functional group-based molecular representation learning framework for properties prediction","volume":"24","author":"Li","year":"2023","journal-title":"Briefings Bioinf."},{"issue":"Database issue","key":"10.1016\/j.ejmech.2024.116776_bib57","doi-asserted-by":"crossref","first-page":"D1100","DOI":"10.1093\/nar\/gkr777","article-title":"ChEMBL: a large-scale bioactivity database for drug discovery","volume":"40","author":"Gaulton","year":"2012","journal-title":"Nucleic Acids Res."},{"issue":"D1","key":"10.1016\/j.ejmech.2024.116776_bib58","doi-asserted-by":"crossref","first-page":"D1102","DOI":"10.1093\/nar\/gky1033","article-title":"PubChem 2019 update: improved access to chemical data","volume":"47","author":"Kim","year":"2019","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.ejmech.2024.116776_bib59","doi-asserted-by":"crossref","DOI":"10.3389\/fchem.2019.00773","article-title":"Integrative multi-kinase approach for the identification of potent antiplasmodial hits","volume":"7","author":"Lima","year":"2019","journal-title":"Front. Chem."},{"issue":"7","key":"10.1016\/j.ejmech.2024.116776_bib60","doi-asserted-by":"crossref","first-page":"1189","DOI":"10.1021\/ci100176x","article-title":"Trust, but verify: on the importance of chemical structure curation in cheminformatics and QSAR modeling research","volume":"50","author":"Fourches","year":"2010","journal-title":"J. Chem. Inf. Model."},{"issue":"8","key":"10.1016\/j.ejmech.2024.116776_bib61","doi-asserted-by":"crossref","DOI":"10.1038\/nchembio.1881","article-title":"Curation of chemogenomics data","volume":"11","author":"Fourches","year":"2015","journal-title":"Nat. Chem. Biol."},{"issue":"7","key":"10.1016\/j.ejmech.2024.116776_bib62","doi-asserted-by":"crossref","first-page":"1243","DOI":"10.1021\/acs.jcim.6b00129","article-title":"Trust, but verify II: a practical guide to chemogenomics data curation","volume":"56","author":"Fourches","year":"2016","journal-title":"J. Chem. Inf. Model."},{"issue":"7296","key":"10.1016\/j.ejmech.2024.116776_bib63","doi-asserted-by":"crossref","first-page":"311","DOI":"10.1038\/nature09099","article-title":"Chemical genetics of plasmodium falciparum","volume":"465","author":"Guiguemde","year":"2010","journal-title":"Nature"},{"issue":"22","key":"10.1016\/j.ejmech.2024.116776_bib64","doi-asserted-by":"crossref","first-page":"8511","DOI":"10.1073\/pnas.1118370109","article-title":"Liver-stage malaria parasites vulnerable to diverse chemical scaffolds","volume":"109","author":"Derbyshire","year":"2012","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"issue":"6","key":"10.1016\/j.ejmech.2024.116776_bib65","doi-asserted-by":"crossref","DOI":"10.1371\/journal.pone.0062906","article-title":"The open access malaria box: a drug discovery catalyst for neglected diseases","volume":"8","author":"Spangenberg","year":"2013","journal-title":"PLoS One"},{"issue":"11","key":"10.1016\/j.ejmech.2024.116776_bib66","doi-asserted-by":"crossref","first-page":"751","DOI":"10.1038\/nrd4683","article-title":"Hit and lead criteria in drug discovery for infectious diseases of the developing world","volume":"14","author":"Katsuno","year":"2015","journal-title":"Nat. Rev. Drug Discov."},{"key":"10.1016\/j.ejmech.2024.116776_bib67","doi-asserted-by":"crossref","DOI":"10.3389\/fphar.2023.1099093","article-title":"DEEPCYPs: a deep learning platform for enhanced cytochrome P450 activity prediction","author":"Ai","year":"2023","journal-title":"Front. Pharmacol."},{"issue":"255","key":"10.1016\/j.ejmech.2024.116776_bib68","article-title":"DeepCancerMap: a versatile deep learning platform for target- and cell-based anticancer drug discovery","volume":"115401","author":"Wu","year":"2023","journal-title":"Eur. J. Med. Chem."},{"issue":"1","key":"10.1016\/j.ejmech.2024.116776_bib69","doi-asserted-by":"crossref","DOI":"10.1186\/s13321-023-00799-5","article-title":"Large-scale comparison of machine learning methods for profiling prediction of kinase inhibitors","volume":"16","author":"Wu","year":"2024","journal-title":"J. Cheminf."},{"key":"10.1016\/j.ejmech.2024.116776_bib70","article-title":"Deep learning for the life sciences","author":"Ramsundar","year":"2019","journal-title":"O\u2019Reilly Media"},{"key":"10.1016\/j.ejmech.2024.116776_bib71","article-title":"Graph attention networks","author":"Veli\u010dkovi\u0107","year":"2018","journal-title":"arXiv"},{"issue":"2","key":"10.1016\/j.ejmech.2024.116776_bib72","doi-asserted-by":"crossref","first-page":"513","DOI":"10.1039\/C7SC02664A","article-title":"MoleculeNet: a benchmark for molecular machine learning","volume":"9","author":"Wu","year":"2018","journal-title":"Chem. Sci."},{"issue":"5","key":"10.1016\/j.ejmech.2024.116776_bib73","doi-asserted-by":"crossref","first-page":"742","DOI":"10.1021\/ci100050t","article-title":"Extended-connectivity fingerprints","volume":"50","author":"Rogers","year":"2010","journal-title":"J. Chem. Inf. Model."},{"issue":"6","key":"10.1016\/j.ejmech.2024.116776_bib74","doi-asserted-by":"crossref","first-page":"1273","DOI":"10.1021\/ci010132r","article-title":"Reoptimization of MDL keys for use in drug discovery","volume":"42","author":"Durant","year":"2002","journal-title":"J. Chem. Inf. Comput. Sci."},{"issue":"2","key":"10.1016\/j.ejmech.2024.116776_bib75","doi-asserted-by":"crossref","first-page":"64","DOI":"10.1021\/ci00046a002","article-title":"Atom pairs as molecular features in structure-activity studies: definition and applications","volume":"25","author":"Carhart","year":"1985","journal-title":"J. Chem. Inf. Comput. Sci."},{"issue":"3","key":"10.1016\/j.ejmech.2024.116776_bib76","article-title":"Open babel: an open chemical toolbox","volume":"33","author":"O\u2019Boyle","year":"2011","journal-title":"J. Cheminf."},{"issue":"1","key":"10.1016\/j.ejmech.2024.116776_bib77","doi-asserted-by":"crossref","first-page":"47","DOI":"10.1002\/(SICI)1097-0290(199824)61:1<47::AID-BIT9>3.0.CO;2-Z","article-title":"Genetic optimization of combinatorial libraries","volume":"61","author":"Gobbi","year":"1998","journal-title":"Biotechnol. Bioeng."},{"issue":"8","key":"10.1016\/j.ejmech.2024.116776_bib78","doi-asserted-by":"crossref","first-page":"595","DOI":"10.1007\/s10822-016-9938-8","article-title":"Molecular graph convolutions: moving beyond fingerprints","volume":"30","author":"Kearnes","year":"2016","journal-title":"J. Comput. Aided Mol. Des."},{"issue":"1","key":"10.1016\/j.ejmech.2024.116776_bib79","doi-asserted-by":"crossref","DOI":"10.1186\/s13321-017-0195-1","article-title":"Database fingerprint (DFP): an approach to represent molecular databases","volume":"9","author":"Fern\u00e1ndez-de Gortari","year":"2017","journal-title":"J. Cheminf."},{"issue":"10","key":"10.1016\/j.ejmech.2024.116776_bib80","doi-asserted-by":"crossref","first-page":"1503","DOI":"10.1002\/cmdc.200800178","article-title":"On the art of compiling and using \u201cdrug-like\u201d chemical fragment spaces","volume":"3","author":"Degen","year":"2008","journal-title":"ChemMedChem"},{"issue":"85","key":"10.1016\/j.ejmech.2024.116776_bib81","first-page":"2825","article-title":"Scikit-learn: machine learning in Python","volume":"12","author":"Pedregosa","year":"2011","journal-title":"J. Mach. Learn. Res."},{"key":"10.1016\/j.ejmech.2024.116776_bib82","series-title":"Bayesian Approach to Global Optimization: Theory and Applications","first-page":"125","article-title":"The bayesian approach to local optimization","author":"Mockus","year":"1989"},{"key":"10.1016\/j.ejmech.2024.116776_bib83","first-page":"661","article-title":"Quantitative structure-activity relationship (QSAR): modeling approaches to biological applications","volume":"2","author":"Clarancia","year":"2019","journal-title":"Encyclop. Bioinform. Comp. Biol."},{"issue":"5","key":"10.1016\/j.ejmech.2024.116776_bib84","doi-asserted-by":"crossref","first-page":"1984","DOI":"10.1021\/ci060132x","article-title":"A novel automated lazy learning QSAR (ALL-QSAR) approach: method development, applications, and virtual screening of chemical databases using validated ALL-QSAR models","volume":"46","author":"Zhang","year":"2006","journal-title":"J. Chem. Inf. Model."},{"issue":"15","key":"10.1016\/j.ejmech.2024.116776_bib85","doi-asserted-by":"crossref","first-page":"2887","DOI":"10.1021\/jm9602928","article-title":"The properties of known drugs. 1. Molecular frameworks","volume":"39","author":"Bemis","year":"1996","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.ejmech.2024.116776_bib86","doi-asserted-by":"crossref","DOI":"10.3389\/fphar.2022.971369","article-title":"A multi-task FP-GNN framework enables accurate prediction of selective PARP inhibitors","volume":"13","author":"Ai","year":"2022","journal-title":"Front. Pharmacol."},{"key":"10.1016\/j.ejmech.2024.116776_bib87","article-title":"Semi-supervised classification with graph convolutional networks","author":"Kipf","year":"2017","journal-title":"arXiv"},{"key":"10.1016\/j.ejmech.2024.116776_bib88","article-title":"ADCNet: a unified framework for predicting the activity of antibody-drug conjugates","author":"Chen","year":"2024","journal-title":"arXiv"},{"issue":"1\/2","key":"10.1016\/j.ejmech.2024.116776_bib89","doi-asserted-by":"crossref","first-page":"28","DOI":"10.2307\/2332510","article-title":"The generalization of \u2018Student\u2019s\u2019 problem when several different population variances are involved","volume":"34","author":"Welch","year":"1947","journal-title":"Biometrika"},{"issue":"3\/4","key":"10.1016\/j.ejmech.2024.116776_bib90","doi-asserted-by":"crossref","first-page":"330","DOI":"10.2307\/2332579","article-title":"On the comparison of several mean values: an alternative approach","volume":"38","author":"Welch","year":"1951","journal-title":"Biometrika"},{"issue":"8","key":"10.1016\/j.ejmech.2024.116776_bib91","doi-asserted-by":"crossref","first-page":"3370","DOI":"10.1021\/acs.jcim.9b00237","article-title":"Analyzing learned molecular representations for property prediction","volume":"59","author":"Yang","year":"2019","journal-title":"J. Chem. Inf. Model."},{"issue":"1","key":"10.1016\/j.ejmech.2024.116776_bib92","doi-asserted-by":"crossref","first-page":"9","DOI":"10.1021\/acs.jcim.3c01250","article-title":"Chemprop: a machine learning package for chemical property prediction","volume":"64","author":"Heid","year":"2024","journal-title":"J. Chem. Inf. Model."},{"issue":"3\u20134","key":"10.1016\/j.ejmech.2024.116776_bib93","doi-asserted-by":"crossref","first-page":"591","DOI":"10.1093\/biomet\/52.3-4.591","article-title":"An analysis of variance test for normality (complete samples)","volume":"52","author":"Shapiro","year":"1965","journal-title":"Biometrika"},{"issue":"2","key":"10.1016\/j.ejmech.2024.116776_bib94","first-page":"115","article-title":"An extension of shapiro and Wilk\u2019s W test for normality to large samples","volume":"31","author":"Royston","year":"1982","journal-title":"J. R. Stat. Soc. Ser. C Appl. Stat."},{"issue":"5","key":"10.1016\/j.ejmech.2024.116776_bib95","doi-asserted-by":"crossref","first-page":"4791","DOI":"10.3390\/molecules17054791","article-title":"Comparison of different approaches to define the applicability domain of QSAR models","volume":"17","author":"Sahigara","year":"2012","journal-title":"Molecules"},{"key":"10.1016\/j.ejmech.2024.116776_bib96","doi-asserted-by":"crossref","first-page":"801","DOI":"10.1016\/j.ejmech.2018.09.018","article-title":"One-pot, multi-component synthesis and structure-activity relationships of peptoid-based histone deacetylase (HDAC) inhibitors targeting malaria parasites","volume":"158","author":"Diedrich","year":"2018","journal-title":"Eur. J. Med. Chem."},{"issue":"9","key":"10.1016\/j.ejmech.2024.116776_bib97","doi-asserted-by":"crossref","first-page":"3818","DOI":"10.1021\/jm500147k","article-title":"Discovery, synthesis, and optimization of antimalarial 4(1H)-Quinolone-3-Diarylethers","volume":"57","author":"Nilsen","year":"2014","journal-title":"J. Med. Chem."},{"issue":"7131","key":"10.1016\/j.ejmech.2024.116776_bib98","doi-asserted-by":"crossref","first-page":"88","DOI":"10.1038\/nature05572","article-title":"Specific role of mitochondrial electron transport in blood-stage plasmodium falciparum","volume":"446","author":"Painter","year":"2007","journal-title":"Nature"},{"issue":"5","key":"10.1016\/j.ejmech.2024.116776_bib99","doi-asserted-by":"crossref","first-page":"977","DOI":"10.1093\/jac\/dks504","article-title":"Antimalarial pharmacology and therapeutics of atovaquone","volume":"68","author":"Nixon","year":"2013","journal-title":"J. Antimicrob. Chemother."},{"issue":"33","key":"10.1016\/j.ejmech.2024.116776_bib100","doi-asserted-by":"crossref","first-page":"31312","DOI":"10.1074\/jbc.M304042200","article-title":"Molecular basis for atovaquone binding to the cytochrome Bc1 complex","volume":"278","author":"Kessl","year":"2003","journal-title":"J. Biol. Chem."},{"issue":"S1","key":"10.1016\/j.ejmech.2024.116776_bib101","doi-asserted-by":"crossref","first-page":"S8","DOI":"10.1093\/jtm\/6.suppl.S8","article-title":"Atovaquone and proguanil hydrochloride: a review of nonclinical studies","volume":"6","author":"Pudney","year":"1999","journal-title":"J. Trav. Med."},{"issue":"1","key":"10.1016\/j.ejmech.2024.116776_bib102","doi-asserted-by":"crossref","first-page":"49","DOI":"10.2174\/138945007779315632","article-title":"Mitochondrial drug targets in apicomplexan parasites","volume":"8","author":"Mather","year":"2007","journal-title":"Curr. Drug Targets"},{"issue":"105","key":"10.1016\/j.ejmech.2024.116776_bib103","article-title":"Discovery of harmiprims, harmine-primaquine hybrids, as potent and selective anticancer and antimalarial compounds","volume":"117734","author":"Pavi\u0107","year":"2024","journal-title":"Bioorg. Med. Chem."}],"container-title":["European Journal of Medicinal Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0223523424006573?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0223523424006573?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,2,1]],"date-time":"2025-02-01T07:14:56Z","timestamp":1738394096000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0223523424006573"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,11]]},"references-count":102,"alternative-id":["S0223523424006573"],"URL":"https:\/\/doi.org\/10.1016\/j.ejmech.2024.116776","relation":{},"ISSN":["0223-5234"],"issn-type":[{"value":"0223-5234","type":"print"}],"subject":[],"published":{"date-parts":[[2024,11]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"MalariaFlow: A comprehensive deep learning platform for multistage phenotypic antimalarial drug discovery","name":"articletitle","label":"Article Title"},{"value":"European Journal of Medicinal Chemistry","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.ejmech.2024.116776","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2024 Elsevier Masson SAS. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"116776"}}