AIMC Topic: Drug Discovery
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Deep-learning-enabled antibiotic discovery through molecular de-extinction.
Nature biomedical engineering
Jun 11, 2024
Molecular de-extinction aims at resurrecting molecules to solve antibiotic resistance and other present-day biological and biomedical problems. Here we show that deep learning can be used to mine the proteomes of all available extinct organisms for t...
Machine learning in infectious diseases: potential applications and limitations.
Annals of medicine
Jun 10, 2024
Infectious diseases are a major threat for human and animal health worldwide. Artificial Intelligence (AI) combined algorithms including Machine Learning and Big Data analytics have emerged as a potential solution to analyse diverse datasets and face...
Accelerating Molecular Docking using Machine Learning Methods.
Molecular informatics
Jun 8, 2024
Virtual screening (VS) is one of the well-established approaches in drug discovery which speeds up the search for a bioactive molecule and, reduces costs and efforts associated with experiments. VS helps to narrow down the search space of chemical sp...
Advances in artificial intelligence for drug delivery and development: A comprehensive review.
Computers in biology and medicine
Jun 7, 2024
Artificial intelligence (AI) has emerged as a powerful tool to revolutionize the healthcare sector, including drug delivery and development. This review explores the current and future applications of AI in the pharmaceutical industry, focusing on dr...
Discovery of a Novel and Potent LCK Inhibitor for Leukemia Treatment via Deep Learning and Molecular Docking.
Journal of chemical information and modeling
Jun 7, 2024
The lymphocyte-specific protein tyrosine kinase (LCK) plays a crucial role in both T-cell development and activation. Dysregulation of LCK signaling has been demonstrated to drive the oncogenesis of T-cell acute lymphoblastic leukemia (T-ALL), thus p...
The Millennia-Long Development of Drugs Associated with the 80-Year-Old Artificial Intelligence Story: The Therapeutic Big Bang?
Molecules (Basel, Switzerland)
Jun 7, 2024
The journey of drug discovery (DD) has evolved from ancient practices to modern technology-driven approaches, with Artificial Intelligence (AI) emerging as a pivotal force in streamlining and accelerating the process. Despite the vital importance of ...
Synergistic Machine Learning Accelerated Discovery of Nanoporous Inorganic Crystals as Non-Absorbable Oral Drugs.
Advanced materials (Deerfield Beach, Fla.)
Jun 6, 2024
Machine learning (ML) has taken drug discovery to new heights, where effective ML training requires vast quantities of high-quality experimental data as input. Non-absorbable oral drugs (NODs) have unique safety advantage for chronic diseases due to ...
TumFlow: An AI Model for Predicting New Anticancer Molecules.
International journal of molecular sciences
Jun 4, 2024
Melanoma is the fifth most common cancer in the United States. Conventional drug discovery methods are inherently time-consuming and costly, which imposes significant limitations. However, the advent of Artificial Intelligence (AI) has opened up new ...
Artificial Intelligence in Drug Identification and Validation: A Scoping Review.
Drug research
Jun 3, 2024
The end-to-end process in the discovery of drugs involves therapeutic candidate identification, validation of identified targets, identification of hit compound series, lead identification and optimization, characterization, and formulation and devel...
Equivariant score-based generative diffusion framework for 3D molecules.
BMC bioinformatics
May 30, 2024
BACKGROUND: Molecular biology is crucial for drug discovery, protein design, and human health. Due to the vastness of the drug-like chemical space, depending on biomedical experts to manually design molecules is exceedingly expensive. Utilizing gener...
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