AIMC Topic: Drug Discovery
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AI-Driven Drug Discovery for Rare Diseases.
Journal of chemical information and modeling
Dec 17, 2024
Rare diseases (RDs), affecting 300 million people globally, present a daunting public health challenge characterized by complexity, limited treatment options, and diagnostic hurdles. Despite legislative efforts, such as the 1983 US Orphan Drug Act, m...
Residue-Level Multiview Deep Learning for ATP Binding Site Prediction and Applications in Kinase Inhibitors.
Journal of chemical information and modeling
Dec 17, 2024
Accurate identification of adenosine triphosphate (ATP) binding sites is crucial for understanding cellular functions and advancing drug discovery, particularly in targeting kinases for cancer treatment. Existing methods face significant challenges d...
Next-Gen Therapeutics: Pioneering Drug Discovery with iPSCs, Genomics, AI, and Clinical Trials in a Dish.
Annual review of pharmacology and toxicology
Dec 17, 2024
In the high-stakes arena of drug discovery, the journey from bench to bedside is hindered by a daunting 92% failure rate, primarily due to unpredicted toxicities and inadequate therapeutic efficacy in clinical trials. The FDA Modernization Act 2.0 he...
The Application of Machine Learning on Antibody Discovery and Optimization.
Molecules (Basel, Switzerland)
Dec 16, 2024
Antibodies play critical roles in modern medicine, serving as diagnostics and therapeutics for various diseases due to their ability to specifically bind to target antigens. Traditional antibody discovery and optimization methods are time-consuming a...
Redefining Biomedicine: Artificial Intelligence at the Forefront of Discovery.
Biomolecules
Dec 14, 2024
The rapid evolution of artificial intelligence (AI) is redefining biomedicine, placing itself at the forefront of groundbreaking discoveries in molecular biology, genomics, drug discovery, diagnostics, and beyond [...].
Advanced AI and ML frameworks for transforming drug discovery and optimization: With innovative insights in polypharmacology, drug repurposing, combination therapy and nanomedicine.
European journal of medicinal chemistry
Dec 13, 2024
Artificial Intelligence (AI) and Machine Learning (ML) are transforming drug discovery by overcoming traditional challenges like high costs, time-consuming, and frequent failures. AI-driven approaches streamline key phases, including target identific...
Generative AI: driving productivity and scientific breakthroughs in pharmaceutical R&D.
Drug discovery today
Dec 13, 2024
The rapid advancement of generative artificial intelligence (AI) is reshaping pharmaceutical research and development (R&D), offering opportunities across drug discovery and development. Generative AI (GenAI) enhances productivity by enabling virtual...
Toward Dose Prediction at Point of Design.
Journal of medicinal chemistry
Dec 12, 2024
Human dose prediction (HDP) is a useful tool for compound optimization in preclinical drug discovery. We describe here our exclusively in silico HDP strategy to triage compound designs for synthesis and experimental profiling. Our goal is a model tha...
Improving binding affinity prediction by emphasizing local features of drug and protein.
Computational biology and chemistry
Dec 11, 2024
Binding affinity prediction has been considered as a fundamental task in drug discovery. Despite much effort to improve accuracy of binding affinity prediction, the prior work considered only macro-level features that can represent the characteristic...
Cyto-Safe: A Machine Learning Tool for Early Identification of Cytotoxic Compounds in Drug Discovery.
Journal of chemical information and modeling
Dec 11, 2024
Cytotoxicity is essential in drug discovery, enabling early evaluation of toxic compounds during screenings to minimize toxicological risks. assays support high-throughput screening, allowing for efficient detection of toxic substances while conside...
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