{"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\/sv\/2024\/01\/researchers-aim-to-determine-how-black-box-drug-discovery-models-work\/","title":{"rendered":"Forskare vill ta reda p\u00e5 hur \"svarta l\u00e5dan\"-modeller f\u00f6r l\u00e4kemedelsuppt\u00e4ckt fungerar"},"content":{"rendered":"

Forskare vid universitetet i Bonn, under ledning av professor Dr. J\u00fcrgen Bajorath, har avsl\u00f6jat det inre arbetet i \"svarta l\u00e5dor\" AI som anv\u00e4nds inom l\u00e4kemedelsforskning.\u00a0<\/b><\/p>\n

Deras <\/span>studie<\/span><\/a>som nyligen publicerades i Nature Machine Intelligence, visar att AI-modeller f\u00f6r l\u00e4kemedelsuppt\u00e4ckt fr\u00e4mst \u00e4r beroende av att \u00e5terkalla befintliga data snarare \u00e4n att l\u00e4ra sig nya kemiska interaktioner.\u00a0<\/span>Detta utmanar tidigare antaganden om hur AI g\u00f6r f\u00f6ruts\u00e4gelser inom detta omr\u00e5de.<\/span><\/p>\n

Forskarna anv\u00e4nder maskininl\u00e4rning f\u00f6r att hitta molekyler som effektivt interagerar med m\u00e5lproteiner, vilket ofta inneb\u00e4r att de f\u00f6ruts\u00e4ger vilka molekyler som kommer att binda starkt till m\u00e5lproteinerna, f\u00f6ljt av experimentell validering av dessa f\u00f6ruts\u00e4gelser.<\/span><\/p>\n

Denna form av AI-assisterad l\u00e4kemedelsuppt\u00e4ckt fick stora genombrott under 2023, inklusive en <\/span>MIT-utvecklad modell<\/span><\/a> som analyserade miljontals f\u00f6reningar f\u00f6r potentiella terapeutiska effekter, uppt\u00e4ckte AI l\u00e4kemedel som visade <\/span>lovande f\u00f6r att bromsa \u00e5ldrandet<\/span><\/a>, och AI-genererade proteiner som visar <\/span>utm\u00e4rkt bindningsstyrka<\/span><\/a>.<\/span><\/p>\n

Fr\u00e5gan som Bajorath och hans team f\u00f6rs\u00f6kte besvara var: Hur uppn\u00e5r vissa av dessa modeller sina resultat?<\/span><\/p>\n

Forskargruppen fokuserade p\u00e5 Graph Neural Networks (GNN), en typ av maskininl\u00e4rningsapplikation som ofta anv\u00e4nds inom l\u00e4kemedelsforskning. GNN tr\u00e4nas med hj\u00e4lp av grafer som representerar potentiella l\u00e4kemedelsinteraktioner.\u00a0<\/span><\/p>\n

Men, som professor Bajorath p\u00e5pekar, \"hur GNN:erna kommer fram till sina f\u00f6ruts\u00e4gelser \u00e4r som en svart l\u00e5da som vi inte kan f\u00e5 en glimt av\".<\/span><\/p>\n

F\u00f6r att p\u00e5 ett helt\u00e4ckande s\u00e4tt avmystifiera denna process analyserade teamet sex olika GNN-arkitekturer. Andrea Mastropietro, f\u00f6rfattare till studien och doktorand vid Sapienza University i Rom, s\u00e4ger: \"GNN \u00e4r mycket beroende av de data som de tr\u00e4nas med.\"<\/span><\/p>\n

Forskarna uppt\u00e4ckte att GNN:erna fr\u00e4mst f\u00f6rlitar sig p\u00e5 kemiska likheter fr\u00e5n sina tr\u00e4ningsdata f\u00f6r att g\u00f6ra f\u00f6ruts\u00e4gelser snarare \u00e4n att l\u00e4ra sig specifika interaktioner mellan f\u00f6reningar och proteiner. <\/span><\/p>\n

Det inneb\u00e4r i praktiken att AI-modellerna ofta \"minns\" snarare \u00e4n \"l\u00e4r sig\" nya interaktioner.<\/span><\/p>\n

\"Clever Hans-effekten\" inom AI<\/span><\/h2>\n

Forskarna liknar detta fenomen vid \"Clever Hans-effekten\", d\u00e4r en h\u00e4st verkar utf\u00f6ra aritmetiska ber\u00e4kningar genom att tolka subtila signaler fr\u00e5n sin sk\u00f6tare snarare \u00e4n att faktiskt f\u00f6rst\u00e5 matematik.\u00a0<\/span><\/p>\n

P\u00e5 samma s\u00e4tt handlar AI:s f\u00f6ruts\u00e4gelser mer om att \u00e5terkalla k\u00e4nda data \u00e4n att f\u00f6rst\u00e5 komplexa kemiska interaktioner.<\/span><\/p>\n

Resultaten tyder p\u00e5 att GNN:s f\u00f6rm\u00e5ga att l\u00e4ra sig kemiska interaktioner \u00e4r \u00f6verskattad, och att enklare metoder kan vara lika effektiva.\u00a0<\/span><\/p>\n

Vissa GNN visade dock potential att l\u00e4ra sig fler interaktioner, vilket tyder p\u00e5 att f\u00f6rb\u00e4ttrade utbildningstekniker skulle kunna f\u00f6rb\u00e4ttra deras prestanda.<\/span><\/p>\n

Prof. Bajoraths <\/span>team utvecklar ocks\u00e5 metoder f\u00f6r att klarg\u00f6ra AI-modellens funktionalitet i str\u00e4van efter \"Explainable AI\", ett framv\u00e4xande omr\u00e5de f\u00f6r att g\u00f6ra AI:s beslutsprocesser transparenta och begripliga.<\/span><\/p>","protected":false},"excerpt":{"rendered":"

Forskare vid universitetet i Bonn, under ledning av professor Dr. J\u00fcrgen Bajorath, har avsl\u00f6jat hur \"svarta l\u00e5dor\" med artificiell intelligens fungerar inom l\u00e4kemedelsforskningen. Deras studie, som nyligen publicerades i Nature Machine Intelligence, avsl\u00f6jar att AI-modeller inom l\u00e4kemedelsforskning fr\u00e4mst \u00e4r beroende av att \u00e5terkalla befintliga data snarare \u00e4n att l\u00e4ra sig nya kemiska interaktioner. Detta utmanar tidigare antaganden om hur AI g\u00f6r f\u00f6ruts\u00e4gelser inom detta omr\u00e5de. Forskare anv\u00e4nder maskininl\u00e4rning f\u00f6r att hitta molekyler som effektivt interagerar med m\u00e5lproteiner, vilket ofta inneb\u00e4r att f\u00f6ruts\u00e4ga vilka molekyler som kommer att binda starkt till m\u00e5lproteiner, f\u00f6ljt av experimentell validering av dessa f\u00f6ruts\u00e4gelser. Denna form av AI-assisterad l\u00e4kemedelsutveckling<\/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":"\nResearchers aim to determine how 'black box' 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\" 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