Computer Science · Literature

Research papers on AI for drug discovery

Recent and highly-cited academic work on ai for drug discovery, gathered from Semantic Scholar, CrossRef and OpenAlex.

1. New avenues in artificial-intelligence-assisted drug discovery

   Carmen Cerchia, Antonio Lavecchia · 2023 · Drug Discovery Today · 105 citations

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2. Use of artificial intelligence to enhance phenotypic drug discovery

   Sophia Malandraki-Miller, Paul R. Riley · 2021 · Drug Discovery Today · 69 citations

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3. Synergizing blockchain and artificial intelligence to enhance healthcare

   Hossein Omidian · 2024 · Drug Discovery Today · 64 citations

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4. Revolutionizing drug discovery: Integrating artificial intelligence with quantitative systems pharmacology

   Igor Goryanin, Irina Goryanin, Oleg Demin · 2025 · Drug Discovery Today · 21 citations

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5. Artificial Intelligence (AI): It?s Role in Drug Discovery and Novel Drug Delivery System

   Chinmoyee Deori Leena Hujuri · 2024 · International Journal of Science and Research (IJSR) · 10 citations

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6. Role of Artificial Intelligence in Drug Discovery and Development

   Drishith Kapoor, Raghu Raja Mehra · 2026 · International Journal of Science and Research (IJSR) · 3 citations

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7. Revolutionizing Drug Discovery: The Role of Artificial Intelligence

   Bhavinkumar Shah · 2023 · International Journal of Science and Research (IJSR) · 2 citations

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8. Artificial intelligence (AI) and alternative variables (AV) in drug discovery: A promising alliance

   Celerino Abad-Zapatero · 2024 · Drug Discovery Today · 1 citations

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9. Artificial intelligence agents and agentic artificial intelligence applied to precision medicine

   Fabricio F. Costa · 2026 · Drug Discovery Today

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10. Artificial Intelligence (AI) in Drug Discovery and Medicine

    Ahuja Varun · 2019 · Journal of Clinical Cases & Reports

    Artificial intelligence (AI) is a branch of computer science that deals with the development of algorithms that seek to simulate human intelligence. The phrase “artificial intelligence” was likely coined during a conference at Dartmouth College in 1956. The earliest work of medical AI dates back to the early 1970s. Over years, AI has found implications in various fields. In this article, we summarize its applications in drug discovery and medicine.

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11. Editorial for the Special Section "Artificial Intelligence in Drug Discovery"

    Johannes Kirchmair · 2019 · Drug Discovery Today: Technologies

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