AIMC Topic: Drug Discovery

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Improving generalizability of drug-target binding prediction by pre-trained multi-view molecular representations.

Bioinformatics (Oxford, England) Dec 26, 2024
MOTIVATION: Most drugs start on their journey inside the body by binding the right target proteins. This is the reason that numerous efforts have been devoted to predicting the drug-target binding during drug development. However, the inherent divers...
Neural Networks, Computer Drug Discovery Humans Proteins Binding Sites Computational Biology Protein Binding
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GENNDTI: Drug-Target Interaction Prediction Using Graph Neural Network Enhanced by Router Nodes.

IEEE journal of biomedical and health informatics Dec 1, 2024
Identifying drug-target interactions (DTI) is crucial in drug discovery and repurposing, and in silico techniques for DTI predictions are becoming increasingly important for reducing time and cost. Most interaction-based DTI models rely on the guilt-...
Humans Neural Networks, Computer Drug Discovery Drug Repositioning Pharmaceutical Preparations Algorithms Drug Interactions Computational Biology Graph Neural Networks
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DeepDR: a deep learning library for drug response prediction.

Bioinformatics (Oxford, England) Nov 28, 2024
SUMMARY: Accurate drug response prediction is critical to advancing precision medicine and drug discovery. Recent advances in deep learning (DL) have shown promise in predicting drug response; however, the lack of convenient tools to support such mod...
Humans Computational Biology Deep Learning Precision Medicine Drug Discovery Software
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[AI-BASED HEALTH AND BIOLOGICAL SCIENCES: AN OPPORTUNITY FOR ISRAELI LEADERSHIP].

Harefuah Nov 1, 2024
Artificial Intelligence (AI) has become a key tool for the acceleration of scientific discovery, from accelerated drug discovery through automatic-robotic lab to the discovery of new materials that can help reduce air pollution. Israel is blessed wit...
Biomedical Research Drug Discovery Leadership Biological Science Disciplines Israel Artificial Intelligence Humans
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DockingGA: enhancing targeted molecule generation using transformer neural network and genetic algorithm with docking simulation.

Briefings in functional genomics Sep 27, 2024
Generative molecular models generate novel molecules with desired properties by searching chemical space. Traditional combinatorial optimization methods, such as genetic algorithms, have demonstrated superior performance in various molecular optimiza...
Molecular Docking Simulation Algorithms Drug Discovery Neural Networks, Computer
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Using AI to tailor cancer care and drug discovery.

Cancer Sep 15, 2024
Antineoplastic Agents Drug Discovery Precision Medicine Neoplasms Artificial Intelligence Humans
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GTAM: a molecular pretraining model with geometric triangle awareness.

Bioinformatics (Oxford, England) Sep 2, 2024
MOTIVATION: Molecular representation learning is pivotal for advancing deep learning applications in quantum chemistry and drug discovery. Existing methods for molecular representation learning often fall short of fully capturing the intricate intera...
Models, Molecular Deep Learning Molecular Conformation Drug Discovery
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AI for drug discovery.

Nature reviews. Urology Sep 1, 2024
Humans Drug Discovery Artificial Intelligence
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EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning.

Journal of chemical information and modeling Aug 12, 2024
Drug Discovery Humans High-Throughput Screening Assays Machine Learning
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AI-recognized mitochondrial phenotype enables identification of drug targets.

Nature computational science Aug 1, 2024
Drug Discovery Artificial Intelligence Humans Mitochondria Phenotype
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