{"id":1583,"date":"2023-06-10T10:12:51","date_gmt":"2023-06-10T10:12:51","guid":{"rendered":"https:\/\/dailyai.com\/?p=1583"},"modified":"2023-06-11T20:16:55","modified_gmt":"2023-06-11T20:16:55","slug":"researchers-build-breakthrough-ai-model-for-drug-discovery","status":"publish","type":"post","link":"https:\/\/dailyai.com\/pt\/2023\/06\/researchers-build-breakthrough-ai-model-for-drug-discovery\/","title":{"rendered":"Investigadores criam modelo inovador de IA para a descoberta de medicamentos"},"content":{"rendered":"<p><strong>Num <a href=\"https:\/\/news.mit.edu\/2023\/new-model-offers-speedy-drug-discovery-0608\">estudo inovador<\/a>Os investigadores do MIT e da Universidade de Tufts desenvolveram um m\u00e9todo de aprendizagem autom\u00e1tica (ML) para acelerar o processo de descoberta de medicamentos.<\/strong><\/p>\n<p>Existem vastas bibliotecas de medicamentos com milhares de milh\u00f5es de compostos diferentes que podem tratar eficazmente tudo, desde o cancro \u00e0s doen\u00e7as card\u00edacas. A quest\u00e3o \u00e9: como \u00e9 que os encontramos?<\/p>\n<p>A descoberta de medicamentos tem sido tradicionalmente um processo de trabalho intensivo, com os cientistas a terem de testar cada composto potencial contra todos os alvos poss\u00edveis - um esfor\u00e7o moroso e dispendioso.<\/p>\n<p>Para resolver este problema, os investigadores come\u00e7aram a utilizar m\u00e9todos computacionais para analisar bibliotecas de compostos de medicamentos. No entanto, esta abordagem continua a exigir muito tempo, uma vez que implica o c\u00e1lculo da estrutura tridimensional de cada prote\u00edna-alvo com base na sua sequ\u00eancia de amino\u00e1cidos.<\/p>\n<p>No entanto, a equipa do MIT e da Tufts concebeu uma nova abordagem baseada num modelo de linguagem de grande dimens\u00e3o (LLM), que \u00e9 o tipo de modelo que alimenta a IA como o ChatGPT. O modelo analisa grandes quantidades de dados para determinar quais os amino\u00e1cidos mais prov\u00e1veis de combinar, tal como os modelos de linguagem como o ChatGPT analisam grandes volumes de texto para determinar quais as palavras que combinam entre si.<\/p>\n<p>Este novo modelo, <a href=\"https:\/\/www.pnas.org\/doi\/10.1073\/pnas.2220778120\">denominado ConPLex<\/a>O modelo de an\u00e1lise de prote\u00ednas, que combina prote\u00ednas-alvo com potenciais mol\u00e9culas de medicamentos sem calcular as estruturas das mol\u00e9culas. O modelo permitiu aos investigadores analisar mais de 100 milh\u00f5es de compostos num dia.<\/p>\n<p>Bonnie Berger, Professora de Matem\u00e1tica Simons e directora do grupo de Computa\u00e7\u00e3o e Biologia do Laborat\u00f3rio de Ci\u00eancias da Computa\u00e7\u00e3o e Intelig\u00eancia Artificial (CSAIL) do MIT, afirmou: \"Este trabalho responde \u00e0 necessidade de um rastreio in silico eficiente e preciso de potenciais candidatos a medicamentos, e a escalabilidade do modelo permite rastreios em grande escala para avaliar os efeitos fora do alvo, a reorienta\u00e7\u00e3o de medicamentos e a determina\u00e7\u00e3o do impacto das muta\u00e7\u00f5es na liga\u00e7\u00e3o aos medicamentos\".<\/p>\n<h2>A IA simplifica o rastreio e o desenvolvimento de medicamentos<\/h2>\n<p>Um obst\u00e1culo fundamental neste dom\u00ednio tem sido a tend\u00eancia dos modelos existentes para n\u00e3o descartarem os compostos \"chamarizes\". Estes compostos s\u00e3o semelhantes a medicamentos bem sucedidos mas n\u00e3o interagem bem com o alvo. Para excluir os chamarizes, a equipa incorporou uma fase de treino que ajudou o modelo a distinguir entre os f\u00e1rmacos reais e os impostores.<\/p>\n<p>Os investigadores testaram o modelo ConPLex, analisando uma biblioteca de cerca de 4700 mol\u00e9culas candidatas a f\u00e1rmacos contra um conjunto de 51 enzimas conhecidas como prote\u00ednas quinases.<\/p>\n<p>Depois de testarem experimentalmente 19 dos pares f\u00e1rmaco-prote\u00edna mais promissores, encontraram 12 com forte afinidade de liga\u00e7\u00e3o ao alvo.<\/p>\n<p>Embora este estudo se tenha centrado principalmente em f\u00e1rmacos de pequenas mol\u00e9culas, a equipa est\u00e1 a explorar a forma de aplicar esta abordagem a outros tipos de f\u00e1rmacos, como os anticorpos terap\u00eauticos.<\/p>\n<p>O modelo pode tamb\u00e9m efetuar an\u00e1lises de toxicidade a potenciais compostos de medicamentos, garantindo que n\u00e3o produzem efeitos secund\u00e1rios indesejados antes de serem testados em modelos animais.<\/p>\n<p>Rohit Singh, investigador do CSAIL, afirma: \"Parte da raz\u00e3o pela qual a descoberta de medicamentos \u00e9 t\u00e3o dispendiosa deve-se ao facto de ter elevadas taxas de insucesso. Se conseguirmos reduzir essas taxas de insucesso, dizendo logo \u00e0 partida que este medicamento n\u00e3o \u00e9 suscet\u00edvel de resultar, isso poder\u00e1 contribuir muito para reduzir o custo da descoberta de medicamentos\".<\/p>\n<p>Eytan Ruppin, chefe do Laborat\u00f3rio de Ci\u00eancia de Dados sobre o Cancro do Instituto Nacional do Cancro, elogia a abordagem como um \"avan\u00e7o significativo na previs\u00e3o da intera\u00e7\u00e3o f\u00e1rmaco-alvo\".<\/p>\n<p>No final de maio, outra equipa de investiga\u00e7\u00e3o do MIT construiu um modelo de rastreio de antibi\u00f3ticos que funcionou de forma semelhante a este.<\/p>\n<p>A equipa utilizou a aprendizagem autom\u00e1tica para explorar milhares de medicamentos existentes, localizando um composto espec\u00edfico que era eficaz contra superbact\u00e9rias resistentes a antibi\u00f3ticos.<\/p>\n<p><a href=\"https:\/\/dailyai.com\/pt\/2023\/05\/ai-helps-researchers-discover-a-new-antibiotic-for-treating-drug-resistant-bacteria\/\">Leia mais sobre o assunto aqui<\/a>.<\/p>","protected":false},"excerpt":{"rendered":"<p>Num estudo inovador, investigadores do MIT e da Universidade de Tufts desenvolveram um m\u00e9todo de aprendizagem autom\u00e1tica (ML) para acelerar o processo de descoberta de medicamentos. Existem vastas bibliotecas de medicamentos com milhares de milh\u00f5es de compostos diferentes que podem tratar eficazmente tudo, desde o cancro \u00e0s doen\u00e7as card\u00edacas. A quest\u00e3o \u00e9: como \u00e9 que os encontramos? Tradicionalmente, a descoberta de medicamentos tem sido um processo de trabalho intensivo, em que os cientistas t\u00eam de testar cada composto potencial contra todos os alvos poss\u00edveis - um esfor\u00e7o moroso e dispendioso. Para resolver este problema, os investigadores come\u00e7aram a utilizar m\u00e9todos computacionais para analisar bibliotecas de compostos de medicamentos. No entanto, esta abordagem continua a exigir muito tempo, uma vez que<\/p>","protected":false},"author":2,"featured_media":1584,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[84],"tags":[105,117,135],"class_list":["post-1583","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-industry","tag-machine-learning","tag-mit","tag-science"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.4 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>Researchers build breakthrough AI model for drug discovery | DailyAI<\/title>\n<meta name=\"description\" content=\"MIT and Tufts University researchers built an AI model that vastly accelerates the drug development process.\" \/>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" 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