{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,15]],"date-time":"2025-12-15T12:03:25Z","timestamp":1765800205583,"version":"3.48.0"},"reference-count":21,"publisher":"Wiley","issue":"23","license":[{"start":{"date-parts":[[2025,9,4]],"date-time":"2025-09-04T00:00:00Z","timestamp":1756944000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100002322","name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior","doi-asserted-by":"publisher","award":["88881.847400\/2023\u201001"],"award-info":[{"award-number":["88881.847400\/2023\u201001"]}],"id":[{"id":"10.13039\/501100002322","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2025,9,5]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    Virtual screening through molecular docking represents a fundamental computational methodology extensively employed in the identification of therapeutic compounds for malaria and other parasitic diseases. Although numerous software platforms are available, including AutodockGPU, the command\u2010line interface requirements present significant barriers to non\u2010specialized users, while multi\u2010target screening protocols introduce additional complexity in receptor preparation procedures. To address these limitations, we developed Plasmodocking, a comprehensive web\u2010based platform designed to automate molecular docking simulations against predefined\n                    <jats:italic>Plasmodium falciparum<\/jats:italic>\n                    targets (\n                    <jats:ext-link xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"https:\/\/plasmodocking-unir.ecotechamazonia.com.br\/\">https:\/\/plasmodocking\u2010unir.ecotechamazonia.com.br\/<\/jats:ext-link>\n                    ). The platform enables users to submit up to 10 molecular structures (.sdf format) for automated AutodockGPU screening against 38 pre\u2010configured parasite targets, facilitating systematic comparison of binding energies with co\u2010crystallized ligands. Developed using Python and Next.js, Plasmodocking accelerates malaria drug discovery by enabling simultaneous multi\u2010target docking simulations within a single experimental framework. The open\u2010source codebase is available at:\n                    <jats:ext-link xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"https:\/\/github.com\/LABIOQUIM\/PlasmoDocking-Client\">https:\/\/github.com\/LABIOQUIM\/PlasmoDocking\u2010Client<\/jats:ext-link>\n                    .\n                  <\/jats:p>","DOI":"10.1002\/jcc.70225","type":"journal-article","created":{"date-parts":[[2025,9,4]],"date-time":"2025-09-04T11:52:41Z","timestamp":1756986761000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["<scp>PlasmoDocking<\/scp>\n                    : A User\u2010Friendly Open\u2010Source Web Tool for Virtual Screening Targeting\n                    <scp>\n                      <i>Plasmodium falciparum<\/i>\n                    <\/scp>\n                    Enzymes"],"prefix":"10.1002","volume":"46","author":[{"given":"Fernando Loza","family":"Guariero","sequence":"first","affiliation":[{"name":"Laborat\u00f3rio de Bioinform\u00e1tica e Qu\u00edmica Medicinal, Funda\u00e7\u00e3o Oswaldo Cruz Rond\u00f4nia (LABIOQUIM\u2010Fiocruz\u2010RO)  Porto Velho Rond\u00f4nia Brazil"},{"name":"Departamento de Qu\u00edmica Universidade Federal de Rond\u00f4nia (UNIR)  Porto Velho Rond\u00f4nia Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Eduardo Pantoja de","family":"Macedo","sequence":"additional","affiliation":[{"name":"Laborat\u00f3rio de Bioinform\u00e1tica e Qu\u00edmica Medicinal, Funda\u00e7\u00e3o Oswaldo Cruz Rond\u00f4nia (LABIOQUIM\u2010Fiocruz\u2010RO)  Porto Velho Rond\u00f4nia Brazil"},{"name":"Departamento de Ci\u00eancia da Computa\u00e7\u00e3o Universidade Federal de Rond\u00f4nia (UNIR)  Porto Velho Rond\u00f4nia Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Elise Bittencourt de","family":"Laia","sequence":"additional","affiliation":[{"name":"Centro de Estudos de Biomol\u00e9culas Aplicadas \u00e0 Sa\u00fade, Funda\u00e7\u00e3o Oswaldo Cruz Rond\u00f4nia (CEBio\u2010Fiocruz\u2010RO)  Porto Velho Rond\u00f4nia Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Joseph Albert Medeiros","family":"Evaristo","sequence":"additional","affiliation":[{"name":"Centro de Estudos de Biomol\u00e9culas Aplicadas \u00e0 Sa\u00fade, Funda\u00e7\u00e3o Oswaldo Cruz Rond\u00f4nia (CEBio\u2010Fiocruz\u2010RO)  Porto Velho Rond\u00f4nia Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Geisa Paulino Caprini","family":"Evaristo","sequence":"additional","affiliation":[{"name":"Centro de Estudos de Biomol\u00e9culas Aplicadas \u00e0 Sa\u00fade, Funda\u00e7\u00e3o Oswaldo Cruz Rond\u00f4nia (CEBio\u2010Fiocruz\u2010RO)  Porto Velho Rond\u00f4nia Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3386-0069","authenticated-orcid":false,"given":"Fernando Berton","family":"Zanchi","sequence":"additional","affiliation":[{"name":"Laborat\u00f3rio de Bioinform\u00e1tica e Qu\u00edmica Medicinal, Funda\u00e7\u00e3o Oswaldo Cruz Rond\u00f4nia (LABIOQUIM\u2010Fiocruz\u2010RO)  Porto Velho Rond\u00f4nia Brazil"},{"name":"Programa de P\u00f3s\u2010Gradua\u00e7\u00e3o em Biologia Experimental Universidade Federal de Rond\u00f4nia (UNIR)  Rond\u00f4nia 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