{"id":8773,"date":"2024-01-01T16:25:29","date_gmt":"2024-01-01T16:25:29","guid":{"rendered":"https:\/\/dailyai.com\/?p=8773"},"modified":"2024-01-11T18:39:18","modified_gmt":"2024-01-11T18:39:18","slug":"researchers-aim-to-determine-how-black-box-drug-discovery-models-work","status":"publish","type":"post","link":"https:\/\/dailyai.com\/es\/2024\/01\/researchers-aim-to-determine-how-black-box-drug-discovery-models-work\/","title":{"rendered":"Los investigadores pretenden determinar c\u00f3mo funcionan los modelos de \"caja negra\" para el descubrimiento de f\u00e1rmacos"},"content":{"rendered":"<p><b>Cient\u00edficos de la Universidad de Bonn, dirigidos por el catedr\u00e1tico J\u00fcrgen Bajorath, han descubierto el funcionamiento interno de las \"cajas negras\" de las IA que intervienen en la investigaci\u00f3n farmac\u00e9utica.\u00a0<\/b><\/p>\n<p><span style=\"font-weight: 400;\">Su <\/span><a href=\"https:\/\/www.nature.com\/articles\/s42256-023-00756-9\" target=\"_blank\" rel=\"noopener\"><span style=\"font-weight: 400;\">estudiar<\/span><\/a><span style=\"font-weight: 400;\">publicado recientemente en Nature Machine Intelligence, revela que los modelos de IA en el descubrimiento de f\u00e1rmacos dependen predominantemente de recordar datos existentes en lugar de aprender nuevas interacciones qu\u00edmicas.\u00a0<\/span><span style=\"font-weight: 400;\">Esto desaf\u00eda las suposiciones previas sobre c\u00f3mo la IA hace predicciones en este campo.<\/span><\/p>\n<p><span style=\"font-weight: 400;\">Los investigadores utilizan el aprendizaje autom\u00e1tico para localizar mol\u00e9culas que interact\u00faen eficazmente con las prote\u00ednas diana, lo que a menudo implica predecir qu\u00e9 mol\u00e9culas se unir\u00e1n fuertemente a las prote\u00ednas diana, seguido de la validaci\u00f3n experimental de estas predicciones.<\/span><\/p>\n<p><span style=\"font-weight: 400;\">Esta forma de descubrimiento de f\u00e1rmacos asistido por IA experiment\u00f3 grandes avances en 2023, incluyendo un <\/span><a href=\"https:\/\/dailyai.com\/es\/2023\/06\/researchers-build-breakthrough-ai-model-for-drug-discovery\/\"><span style=\"font-weight: 400;\">Modelo desarrollado por el MIT<\/span><\/a><span style=\"font-weight: 400;\"> que analizaba millones de compuestos en busca de posibles efectos terap\u00e9uticos, los f\u00e1rmacos descubiertos por la IA que mostraban <\/span><a href=\"https:\/\/dailyai.com\/es\/2023\/07\/ai-accelerates-discovery-of-anti-aging-drugs-in-new-study\/\"><span style=\"font-weight: 400;\">prometedoras para frenar el envejecimiento<\/span><\/a><span style=\"font-weight: 400;\">y las prote\u00ednas generadas por la IA que muestran <\/span><a href=\"https:\/\/dailyai.com\/es\/2023\/12\/ai-designed-proteins-display-exceptional-binding-strengths\/\"><span style=\"font-weight: 400;\">excelente resistencia de encuadernaci\u00f3n<\/span><\/a><span style=\"font-weight: 400;\">.<\/span><\/p>\n<p><span style=\"font-weight: 400;\">La pregunta que Bajorath y su equipo intentaron responder es: \u00bfc\u00f3mo consiguen algunos de estos modelos sus resultados?<\/span><\/p>\n<p><span style=\"font-weight: 400;\">El equipo de investigaci\u00f3n se centr\u00f3 en las redes neuronales gr\u00e1ficas (GNN), un tipo de aplicaci\u00f3n de aprendizaje autom\u00e1tico muy utilizada en el descubrimiento de f\u00e1rmacos. Las GNN se entrenan con grafos que representan posibles interacciones entre f\u00e1rmacos.\u00a0<\/span><\/p>\n<p><span style=\"font-weight: 400;\">Sin embargo, como se\u00f1ala el profesor Bajorath, \"c\u00f3mo llegan las GNN a sus predicciones es como una caja negra a la que no podemos asomarnos\".<\/span><\/p>\n<p><span style=\"font-weight: 400;\">Para desmitificar exhaustivamente este proceso, el equipo analiz\u00f3 seis arquitecturas GNN diferentes. Andrea Mastropietro, autor del estudio y doctorando en la Universidad Sapienza de Roma, afirma: \"Las GNN dependen mucho de los datos con los que se entrenan.\"<\/span><\/p>\n<p><span style=\"font-weight: 400;\">Los investigadores descubrieron que las GNN se basan principalmente en las similitudes qu\u00edmicas de sus datos de entrenamiento para hacer predicciones, en lugar de aprender interacciones espec\u00edficas entre compuestos y prote\u00ednas. <\/span><\/p>\n<p><span style=\"font-weight: 400;\">Esto significa esencialmente que los modelos de IA a menudo \"recuerdan\" m\u00e1s que \"aprenden\" nuevas interacciones.<\/span><\/p>\n<h2><span style=\"font-weight: 400;\">El \"efecto Hans el listo\" en la IA<\/span><\/h2>\n<p><span style=\"font-weight: 400;\">Los investigadores comparan este fen\u00f3meno con el \"efecto Clever Hans\", en el que un caballo parece realizar operaciones aritm\u00e9ticas interpretando sutiles indicaciones de su cuidador en lugar de comprender realmente las matem\u00e1ticas.\u00a0<\/span><\/p>\n<p><span style=\"font-weight: 400;\">Del mismo modo, las predicciones de la IA se basan m\u00e1s en el recuerdo de datos conocidos que en la comprensi\u00f3n de interacciones qu\u00edmicas complejas.<\/span><\/p>\n<p><span style=\"font-weight: 400;\">Los resultados sugieren que la capacidad de las GNN para aprender interacciones qu\u00edmicas est\u00e1 sobrevalorada, y que m\u00e9todos m\u00e1s sencillos podr\u00edan ser igualmente eficaces.\u00a0<\/span><\/p>\n<p><span style=\"font-weight: 400;\">Sin embargo, algunas GNN mostraron potencial para aprender m\u00e1s interacciones, lo que indica que la mejora de las t\u00e9cnicas de entrenamiento podr\u00eda aumentar su rendimiento.<\/span><\/p>\n<p><span style=\"font-weight: 400;\">Prof. Bajorath's <\/span><span style=\"font-weight: 400;\">tambi\u00e9n est\u00e1 desarrollando m\u00e9todos para aclarar la funcionalidad de los modelos de IA en busca de una \"IA explicable\", un campo emergente para hacer transparentes y comprensibles los procesos de toma de decisiones de la IA.<\/span><\/p>","protected":false},"excerpt":{"rendered":"<p>Cient\u00edficos de la Universidad de Bonn, dirigidos por el catedr\u00e1tico J\u00fcrgen Bajorath, han desvelado el funcionamiento interno de las IA \"de caja negra\" que intervienen en la investigaci\u00f3n farmac\u00e9utica.  Su estudio, publicado recientemente en Nature Machine Intelligence, revela que los modelos de IA en el descubrimiento de f\u00e1rmacos dependen predominantemente del recuerdo de datos existentes m\u00e1s que del aprendizaje de nuevas interacciones qu\u00edmicas. Esto pone en entredicho las hip\u00f3tesis previas sobre c\u00f3mo la IA realiza predicciones en este campo. Los investigadores utilizan el aprendizaje autom\u00e1tico para localizar mol\u00e9culas que interact\u00faen eficazmente con las prote\u00ednas diana, lo que a menudo implica predecir qu\u00e9 mol\u00e9culas se unir\u00e1n fuertemente a las prote\u00ednas diana, seguido de la validaci\u00f3n experimental de estas predicciones. Esta forma de f\u00e1rmaco asistido por IA<\/p>","protected":false},"author":2,"featured_media":8774,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[88],"tags":[105,135],"class_list":["post-8773","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-ethics","tag-machine-learning","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 aim to determine how &#039;black box&#039; drug discovery models work | DailyAI<\/title>\n<meta name=\"description\" content=\"Scientists at the University of Bonn, led by Prof. Dr. J\u00fcrgen Bajorath, have uncovered the inner workings of \u2018black box\u2019 AIs involved in pharmaceutical research.\u00a0\" \/>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/dailyai.com\/es\/2024\/01\/researchers-aim-to-determine-how-black-box-drug-discovery-models-work\/\" \/>\n<meta property=\"og:locale\" content=\"es_ES\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Researchers aim to determine how &#039;black box&#039; 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