{"id":"https://openalex.org/W4297613909","doi":"https://doi.org/10.1021/acs.jcim.2c00731","title":"Prediction of Antileishmanial Compounds: General Model, Preparation, and Evaluation of 2-Acylpyrrole Derivatives","display_name":"Prediction of Antileishmanial Compounds: General Model, Preparation, and Evaluation of 2-Acylpyrrole Derivatives","publication_year":2022,"publication_date":"2022-08-10","ids":{"openalex":"https://openalex.org/W4297613909","doi":"https://doi.org/10.1021/acs.jcim.2c00731","pmid":"https://pubmed.ncbi.nlm.nih.gov/35946598"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.2c00731","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00731","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1021/acs.jcim.2c00731","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Carlos Santiago","orcid":null},"institutions":[{"id":"https://openalex.org/I169108374","display_name":"University of the Basque Country","ror":"https://ror.org/000xsnr85","country_code":"ES","type":"education","lineage":["https://openalex.org/I169108374"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Carlos Santiago","raw_affiliation_strings":["Departamento de Qu\u00edmica Org\u00e1nica e Inorg\u00e1nica, Facultad de Ciencia y Tecnolog\u00eda, Universidad del Pa\u00eds Vasco / Euskal Herriko Unibertsitatea UPV/EHU, Apdo. 644, 48080 Bilbao, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica Org\u00e1nica e Inorg\u00e1nica, Facultad de Ciencia y Tecnolog\u00eda, Universidad del Pa\u00eds Vasco / Euskal Herriko Unibertsitatea UPV/EHU, Apdo. 644, 48080 Bilbao, Spain","institution_ids":["https://openalex.org/I169108374"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013861785","display_name":"Bernab\u00e9 Ortega-Tenezaca","orcid":"https://orcid.org/0000-0001-9693-6951"},"institutions":[{"id":"https://openalex.org/I11019714","display_name":"Universidade da Coru\u00f1a","ror":"https://ror.org/01qckj285","country_code":"ES","type":"education","lineage":["https://openalex.org/I11019714"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Bernab\u00e9 Ortega-Tenezaca","raw_affiliation_strings":["Department of Computer Science and Information Technologies, University of A Coru\u00f1a (UDC), 15071, A Coru\u00f1a, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science and Information Technologies, University of A Coru\u00f1a (UDC), 15071, A Coru\u00f1a, Spain","institution_ids":["https://openalex.org/I11019714"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054026711","display_name":"Iratxe Barbolla","orcid":"https://orcid.org/0000-0002-4124-7697"},"institutions":[{"id":"https://openalex.org/I169108374","display_name":"University of the Basque Country","ror":"https://ror.org/000xsnr85","country_code":"ES","type":"education","lineage":["https://openalex.org/I169108374"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Iratxe Barbolla","raw_affiliation_strings":["BIOFISIKA. Basque Center for Biophysics CSIC-UPV/EHU, 48940, Bilbao, Spain","Departamento de Qu\u00edmica Org\u00e1nica e Inorg\u00e1nica, Facultad de Ciencia y Tecnolog\u00eda, Universidad del Pa\u00eds Vasco / Euskal Herriko Unibertsitatea UPV/EHU, Apdo. 644, 48080 Bilbao, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"BIOFISIKA. Basque Center for Biophysics CSIC-UPV/EHU, 48940, Bilbao, Spain","institution_ids":[]},{"raw_affiliation_string":"Departamento de Qu\u00edmica Org\u00e1nica e Inorg\u00e1nica, Facultad de Ciencia y Tecnolog\u00eda, Universidad del Pa\u00eds Vasco / Euskal Herriko Unibertsitatea UPV/EHU, Apdo. 644, 48080 Bilbao, Spain","institution_ids":["https://openalex.org/I169108374"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067217631","display_name":"Brenda Fundora-Ortiz","orcid":null},"institutions":[{"id":"https://openalex.org/I169108374","display_name":"University of the Basque Country","ror":"https://ror.org/000xsnr85","country_code":"ES","type":"education","lineage":["https://openalex.org/I169108374"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Brenda Fundora-Ortiz","raw_affiliation_strings":["Departamento de Qu\u00edmica Org\u00e1nica e Inorg\u00e1nica, Facultad de Ciencia y Tecnolog\u00eda, Universidad del Pa\u00eds Vasco / Euskal Herriko Unibertsitatea UPV/EHU, Apdo. 644, 48080 Bilbao, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica Org\u00e1nica e Inorg\u00e1nica, Facultad de Ciencia y Tecnolog\u00eda, Universidad del Pa\u00eds Vasco / Euskal Herriko Unibertsitatea UPV/EHU, Apdo. 644, 48080 Bilbao, Spain","institution_ids":["https://openalex.org/I169108374"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5019373601","display_name":"Sonia Arrasate","orcid":"https://orcid.org/0000-0003-2601-5959"},"institutions":[{"id":"https://openalex.org/I169108374","display_name":"University of the Basque Country","ror":"https://ror.org/000xsnr85","country_code":"ES","type":"education","lineage":["https://openalex.org/I169108374"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Sonia Arrasate","raw_affiliation_strings":["Departamento de Qu\u00edmica Org\u00e1nica e Inorg\u00e1nica, Facultad de Ciencia y Tecnolog\u00eda, Universidad del Pa\u00eds Vasco / Euskal Herriko Unibertsitatea UPV/EHU, Apdo. 644, 48080 Bilbao, Spain"],"raw_orcid":"https://orcid.org/0000-0003-2601-5959","affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica Org\u00e1nica e Inorg\u00e1nica, Facultad de Ciencia y Tecnolog\u00eda, Universidad del Pa\u00eds Vasco / Euskal Herriko Unibertsitatea UPV/EHU, Apdo. 644, 48080 Bilbao, Spain","institution_ids":["https://openalex.org/I169108374"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054457536","display_name":"Mar\u00eda Auxiliadora Dea\u2010Ayuela","orcid":"https://orcid.org/0000-0002-5468-1863"},"institutions":[{"id":"https://openalex.org/I2800982320","display_name":"Universidad Cardenal Herrera CEU","ror":"https://ror.org/01tnh0829","country_code":"ES","type":"education","lineage":["https://openalex.org/I2800982320","https://openalex.org/I2801318690"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Mar\u00eda Auxiliadora Dea-Ayuela","raw_affiliation_strings":["Departamento de Farmacia, Facultad de Ciencias de la Salud, Universidad CEU Cardenal Herrera, 46115 Alfara del Patriarca, Valencia, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departamento de Farmacia, Facultad de Ciencias de la Salud, Universidad CEU Cardenal Herrera, 46115 Alfara del Patriarca, Valencia, Spain","institution_ids":["https://openalex.org/I2800982320"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013497733","display_name":"Humberto Gonz\u00e1lez\u2010D\u00edaz","orcid":"https://orcid.org/0000-0002-9392-2797"},"institutions":[{"id":"https://openalex.org/I110594554","display_name":"Ikerbasque","ror":"https://ror.org/01cc3fy72","country_code":"ES","type":"other","lineage":["https://openalex.org/I110594554"]},{"id":"https://openalex.org/I169108374","display_name":"University of the Basque Country","ror":"https://ror.org/000xsnr85","country_code":"ES","type":"education","lineage":["https://openalex.org/I169108374"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"Humberto Gonz\u00e1lez-D\u00edaz","raw_affiliation_strings":["BIOFISIKA. Basque Center for Biophysics CSIC-UPV/EHU, 48940, Bilbao, Spain","Departamento de Qu\u00edmica Org\u00e1nica e Inorg\u00e1nica, Facultad de Ciencia y Tecnolog\u00eda, Universidad del Pa\u00eds Vasco / Euskal Herriko Unibertsitatea UPV/EHU, Apdo. 644, 48080 Bilbao, Spain","IKERBASQUE, Basque Foundation for Science, 48011 Bilbao, Spain"],"raw_orcid":"https://orcid.org/0000-0002-9392-2797","affiliations":[{"raw_affiliation_string":"BIOFISIKA. Basque Center for Biophysics CSIC-UPV/EHU, 48940, Bilbao, Spain","institution_ids":[]},{"raw_affiliation_string":"Departamento de Qu\u00edmica Org\u00e1nica e Inorg\u00e1nica, Facultad de Ciencia y Tecnolog\u00eda, Universidad del Pa\u00eds Vasco / Euskal Herriko Unibertsitatea UPV/EHU, Apdo. 644, 48080 Bilbao, Spain","institution_ids":["https://openalex.org/I169108374"]},{"raw_affiliation_string":"IKERBASQUE, Basque Foundation for Science, 48011 Bilbao, Spain","institution_ids":["https://openalex.org/I110594554"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014162763","display_name":"Nuria Sotomayor","orcid":"https://orcid.org/0000-0003-3079-6380"},"institutions":[{"id":"https://openalex.org/I169108374","display_name":"University of the Basque Country","ror":"https://ror.org/000xsnr85","country_code":"ES","type":"education","lineage":["https://openalex.org/I169108374"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"Nuria Sotomayor","raw_affiliation_strings":["Departamento de Qu\u00edmica Org\u00e1nica e Inorg\u00e1nica, Facultad de Ciencia y Tecnolog\u00eda, Universidad del Pa\u00eds Vasco / Euskal Herriko Unibertsitatea UPV/EHU, Apdo. 644, 48080 Bilbao, Spain"],"raw_orcid":"https://orcid.org/0000-0003-3079-6380","affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica Org\u00e1nica e Inorg\u00e1nica, Facultad de Ciencia y Tecnolog\u00eda, Universidad del Pa\u00eds Vasco / Euskal Herriko Unibertsitatea UPV/EHU, Apdo. 644, 48080 Bilbao, Spain","institution_ids":["https://openalex.org/I169108374"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5067390527","display_name":"Esther Lete","orcid":"https://orcid.org/0000-0001-8624-6842"},"institutions":[{"id":"https://openalex.org/I169108374","display_name":"University of the Basque Country","ror":"https://ror.org/000xsnr85","country_code":"ES","type":"education","lineage":["https://openalex.org/I169108374"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"Esther Lete","raw_affiliation_strings":["Departamento de Qu\u00edmica Org\u00e1nica e Inorg\u00e1nica, Facultad de Ciencia y Tecnolog\u00eda, Universidad del Pa\u00eds Vasco / Euskal Herriko Unibertsitatea UPV/EHU, Apdo. 644, 48080 Bilbao, Spain"],"raw_orcid":"https://orcid.org/0000-0001-8624-6842","affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica Org\u00e1nica e Inorg\u00e1nica, Facultad de Ciencia y Tecnolog\u00eda, Universidad del Pa\u00eds Vasco / Euskal Herriko Unibertsitatea UPV/EHU, Apdo. 644, 48080 Bilbao, Spain","institution_ids":["https://openalex.org/I169108374"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":9,"corresponding_author_ids":["https://openalex.org/A5013497733","https://openalex.org/A5014162763","https://openalex.org/A5067390527"],"corresponding_institution_ids":["https://openalex.org/I110594554","https://openalex.org/I169108374"],"apc_list":null,"apc_paid":null,"fwci":3.6554,"has_fulltext":true,"cited_by_count":18,"citation_normalized_percentile":{"value":0.93173516,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":99},"biblio":{"volume":"62","issue":"16","first_page":"3928","last_page":"3940"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10823","display_name":"Research on Leishmaniasis Studies","score":0.9997000098228455,"subfield":{"id":"https://openalex.org/subfields/2739","display_name":"Public Health, Environmental and Occupational Health"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},"topics":[{"id":"https://openalex.org/T10823","display_name":"Research on Leishmaniasis Studies","score":0.9997000098228455,"subfield":{"id":"https://openalex.org/subfields/2739","display_name":"Public Health, Environmental and Occupational Health"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10274","display_name":"Synthesis and biological activity","score":0.9943000078201294,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13160","display_name":"Synthesis and Biological Evaluation","score":0.9835000038146973,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/miltefosine","display_name":"Miltefosine","score":0.5626261830329895},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5478177666664124},{"id":"https://openalex.org/keywords/cytotoxicity","display_name":"Cytotoxicity","score":0.5216279625892639},{"id":"https://openalex.org/keywords/leishmania-donovani","display_name":"Leishmania donovani","score":0.47454819083213806},{"id":"https://openalex.org/keywords/adme","display_name":"ADME","score":0.45971325039863586},{"id":"https://openalex.org/keywords/in-vitro","display_name":"In vitro","score":0.44684261083602905},{"id":"https://openalex.org/keywords/chembl","display_name":"chEMBL","score":0.44536226987838745},{"id":"https://openalex.org/keywords/in-vitro-toxicology","display_name":"In vitro toxicology","score":0.4200783967971802},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.3632027804851532},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.34947875142097473},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3491215407848358},{"id":"https://openalex.org/keywords/visceral-leishmaniasis","display_name":"Visceral leishmaniasis","score":0.3355224132537842},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.3204824924468994},{"id":"https://openalex.org/keywords/leishmaniasis","display_name":"Leishmaniasis","score":0.3033715486526489},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.294001966714859},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.2775009274482727},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.18094894289970398},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.17617204785346985},{"id":"https://openalex.org/keywords/immunology","display_name":"Immunology","score":0.155986487865448}],"concepts":[{"id":"https://openalex.org/C2781417161","wikidata":"https://www.wikidata.org/wiki/Q411787","display_name":"Miltefosine","level":4,"score":0.5626261830329895},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5478177666664124},{"id":"https://openalex.org/C109316439","wikidata":"https://www.wikidata.org/wiki/Q246181","display_name":"Cytotoxicity","level":3,"score":0.5216279625892639},{"id":"https://openalex.org/C2781333301","wikidata":"https://www.wikidata.org/wiki/Q1950752","display_name":"Leishmania donovani","level":4,"score":0.47454819083213806},{"id":"https://openalex.org/C69366308","wikidata":"https://www.wikidata.org/wiki/Q2272286","display_name":"ADME","level":3,"score":0.45971325039863586},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.44684261083602905},{"id":"https://openalex.org/C63222358","wikidata":"https://www.wikidata.org/wiki/Q6120337","display_name":"chEMBL","level":3,"score":0.44536226987838745},{"id":"https://openalex.org/C33618052","wikidata":"https://www.wikidata.org/wiki/Q6013136","display_name":"In vitro toxicology","level":3,"score":0.4200783967971802},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.3632027804851532},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.34947875142097473},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3491215407848358},{"id":"https://openalex.org/C2778689377","wikidata":"https://www.wikidata.org/wiki/Q2046113","display_name":"Visceral leishmaniasis","level":3,"score":0.3355224132537842},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3204824924468994},{"id":"https://openalex.org/C2776555147","wikidata":"https://www.wikidata.org/wiki/Q331283","display_name":"Leishmaniasis","level":2,"score":0.3033715486526489},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.294001966714859},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.2775009274482727},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.18094894289970398},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.17617204785346985},{"id":"https://openalex.org/C203014093","wikidata":"https://www.wikidata.org/wiki/Q101929","display_name":"Immunology","level":1,"score":0.155986487865448}],"mesh":[{"descriptor_ui":"D000981","descriptor_name":"Antiprotozoal Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000981","descriptor_name":"Antiprotozoal Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000981","descriptor_name":"Antiprotozoal Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000981","descriptor_name":"Antiprotozoal Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D002460","descriptor_name":"Cell Line","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002460","descriptor_name":"Cell Line","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002460","descriptor_name":"Cell Line","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002460","descriptor_name":"Cell Line","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007891","descriptor_name":"Leishmania","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D007891","descriptor_name":"Leishmania","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D007891","descriptor_name":"Leishmania","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D007891","descriptor_name":"Leishmania","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":5,"locations":[{"id":"doi:10.1021/acs.jcim.2c00731","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00731","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:35946598","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/35946598","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null},{"id":"pmh:oai:digital.csic.es:10261/304205","is_oa":true,"landing_page_url":"http://hdl.handle.net/10261/304205","pdf_url":"https://digital.csic.es/bitstream/10261/304205/1/Prediction_Antileishmanial_Santiago.pdf","source":{"id":"https://openalex.org/S4306400616","display_name":"DIGITAL.CSIC (Spanish National Research Council (CSIC))","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I134820265","host_organization_name":"Consejo Superior de Investigaciones Cient\u00edficas","host_organization_lineage":["https://openalex.org/I134820265"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"art\u00edculo"},{"id":"pmh:oai:addi.ehu.eus:10810/64181","is_oa":true,"landing_page_url":"http://hdl.handle.net/10810/64181","pdf_url":null,"source":{"id":"https://openalex.org/S4306401964","display_name":"Communities in ADDI (University of the Basque Country)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I169108374","host_organization_name":"University of the Basque Country","host_organization_lineage":["https://openalex.org/I169108374"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:pubmedcentral.nih.gov:9986876","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/9986876","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.2c00731","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00731","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.7599999904632568,"display_name":"Life in Land","id":"https://metadata.un.org/sdg/15"}],"awards":[{"id":"https://openalex.org/G1599646647","display_name":null,"funder_award_id":"PID2019","funder_id":"https://openalex.org/F4320338080","funder_display_name":"European Social Fund"},{"id":"https://openalex.org/G3690828678","display_name":null,"funder_award_id":"PID2019","funder_id":"https://openalex.org/F4320322930","funder_display_name":"Ministerio de Ciencia e Innovaci\u00f3n"},{"id":"https://openalex.org/G4213840435","display_name":null,"funder_award_id":"IT1558-22","funder_id":"https://openalex.org/F4320321705","funder_display_name":"Eusko Jaurlaritza"},{"id":"https://openalex.org/G661218686","display_name":null,"funder_award_id":"PID2019-104148GB-I00","funder_id":"https://openalex.org/F4320322930","funder_display_name":"Ministerio de Ciencia e Innovaci\u00f3n"}],"funders":[{"id":"https://openalex.org/F4320321705","display_name":"Eusko Jaurlaritza","ror":"https://ror.org/00pz2fp31"},{"id":"https://openalex.org/F4320321919","display_name":"Euskal Herriko Unibertsitatea","ror":"https://ror.org/000xsnr85"},{"id":"https://openalex.org/F4320322930","display_name":"Ministerio de Ciencia e Innovaci\u00f3n","ror":"https://ror.org/034900433"},{"id":"https://openalex.org/F4320335322","display_name":"European Regional Development Fund","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320338080","display_name":"European Social Fund","ror":"https://ror.org/00k4n6c32"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":61,"referenced_works":["https://openalex.org/W1965184261","https://openalex.org/W1968482146","https://openalex.org/W1968973844","https://openalex.org/W1978651374","https://openalex.org/W1986015713","https://openalex.org/W1986029449","https://openalex.org/W1986928575","https://openalex.org/W1992121845","https://openalex.org/W2002951962","https://openalex.org/W2009718765","https://openalex.org/W2022227224","https://openalex.org/W2022394955","https://openalex.org/W2023222970","https://openalex.org/W2033455856","https://openalex.org/W2041630103","https://openalex.org/W2042001883","https://openalex.org/W2047723366","https://openalex.org/W2051688017","https://openalex.org/W2052481097","https://openalex.org/W2056231029","https://openalex.org/W2059586275","https://openalex.org/W2059643240","https://openalex.org/W2060923909","https://openalex.org/W2071417051","https://openalex.org/W2074783201","https://openalex.org/W2089014022","https://openalex.org/W2091014677","https://openalex.org/W2092645997","https://openalex.org/W2102784689","https://openalex.org/W2126373972","https://openalex.org/W2144120140","https://openalex.org/W2144948767","https://openalex.org/W2314510437","https://openalex.org/W2335014775","https://openalex.org/W2339051409","https://openalex.org/W2407040666","https://openalex.org/W2411683099","https://openalex.org/W2612275136","https://openalex.org/W2755651226","https://openalex.org/W2781806717","https://openalex.org/W2785812987","https://openalex.org/W2792919287","https://openalex.org/W2807921307","https://openalex.org/W2917515042","https://openalex.org/W2945644694","https://openalex.org/W2980561531","https://openalex.org/W3019086670","https://openalex.org/W3033049749","https://openalex.org/W3038570089","https://openalex.org/W3043276208","https://openalex.org/W3083700699","https://openalex.org/W3087013822","https://openalex.org/W3111576420","https://openalex.org/W3124091737","https://openalex.org/W3135762069","https://openalex.org/W3139523035","https://openalex.org/W3152888882","https://openalex.org/W3166509563","https://openalex.org/W3175961641","https://openalex.org/W3215515451","https://openalex.org/W4239510810"],"related_works":["https://openalex.org/W2123905860","https://openalex.org/W3083101630","https://openalex.org/W2018470400","https://openalex.org/W2037063107","https://openalex.org/W2142788311","https://openalex.org/W2152690666","https://openalex.org/W2040093963","https://openalex.org/W2147031030","https://openalex.org/W2140166038","https://openalex.org/W2048839903"],"abstract_inverted_index":{"species,":[0],"cell":[1],"lines,":[2],"and":[3,30],"potential":[4],"target":[5],"proteins.":[6],"Overall,":[7],"the":[8,12,27],"study":[9],"demonstrates":[10],"that":[11],"SOFT.PTML":[13],"all-in-one":[14],"strategy":[15],"is":[16],"useful":[17],"to":[18,39],"obtain":[19],"IFPTML":[20],"models":[21],"in":[22],"a":[23],"friendly":[24],"interface":[25],"making":[26],"work":[28,36],"easier":[29],"faster":[31],"than":[32],"before.":[33],"The":[34],"present":[35],"also":[37],"points":[38],"2-acylpyrroles":[40],"as":[41,49],"new":[42],"lead":[43],"compounds":[44],"worthy":[45],"of":[46],"further":[47],"optimization":[48],"antileishmanial":[50],"hits.":[51]},"counts_by_year":[{"year":2025,"cited_by_count":10},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":3}],"updated_date":"2026-05-14T08:36:36.166977","created_date":"2025-10-10T00:00:00"}