AIMC Topic: Drug Discovery

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Molecular Joint Representation Learning via Multi-Modal Information of SMILES and Graphs.

IEEE/ACM transactions on computational biology and bioinformatics Oct 9, 2023
In recent years, artificial intelligence has played an important role on accelerating the whole process of drug discovery. Various of molecular representation schemes of different modals (e.g., textual sequence or graph) are developed. By digitally e...
Neural Networks, Computer Artificial Intelligence Drug Discovery
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Artificial Intelligence for Quantitative Modeling in Drug Discovery and Development: An Innovation and Quality Consortium Perspective on Use Cases and Best Practices.

Clinical pharmacology and therapeutics Oct 6, 2023
Recent breakthroughs in artificial intelligence (AI) and machine learning (ML) have ushered in a new era of possibilities across various scientific domains. One area where these advancements hold significant promise is model-informed drug discovery a...
Humans Artificial Intelligence Machine Learning Algorithms Drug Discovery Natural Language Processing
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A pharmacophore-guided deep learning approach for bioactive molecular generation.

Nature communications Oct 6, 2023
The rational design of novel molecules with the desired bioactivity is a critical but challenging task in drug discovery, especially when treating a novel target family or understudied targets. We propose a Pharmacophore-Guided deep learning approach...
Drug Design Drug Discovery Deep Learning Pharmacophore
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Artificial intelligence methods in kinase target profiling: Advances and challenges.

Drug discovery today Oct 5, 2023
Kinases have a crucial role in regulating almost the full range of cellular processes, making them essential targets for therapeutic interventions against various diseases. Accurate kinase-profiling prediction is vital for addressing the selectivity/...
Artificial Intelligence Machine Learning Drug Discovery
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Drug Intelligence Science (DIS®): Pioneering a high-resolution translational platform to enhance the probability of success for drug discovery and development.

Drug discovery today Oct 5, 2023
Translational research has a crucial role in bridging the gap between basic biology discoveries and their clinical applications. Deep scientific understanding and advanced technology platforms are both crucial for translational research. Here, I desc...
Humans Artificial Intelligence Machine Learning Drug Discovery Intelligence Probability
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Artificial intelligence (AI) is paving the way for a critical role in drug discovery, drug design, and studying drug-drug interactions - correspondence.

International journal of surgery (London, England) Oct 1, 2023
Humans Artificial Intelligence Drug Design Drug Discovery
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Exploring the artificial intelligence and machine learning models in the context of drug design difficulties and future potential for the pharmaceutical sectors.

Methods (San Diego, Calif.) Sep 29, 2023
Artificial intelligence (AI), particularly deep learning as a subcategory of AI, provides opportunities to accelerate and improve the process of discovering and developing new drugs. The use of AI in drug discovery is still in its early stages, but i...
Artificial Intelligence Machine Learning Drug Design Drug Discovery Pharmaceutical Preparations
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Artificial intelligence in small molecule drug discovery from 2018 to 2023: Does it really work?

Bioorganic chemistry Sep 27, 2023
Utilizing artificial intelligence (AI) in drug design represents an advanced approach for identifying targets and developing new drugs. Integrating AI techniques significantly reduces the workload involved in drug development and enhances the efficie...
Artificial Intelligence Drug Design Drug Discovery Drug Development
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EQUIBIND: A geometric deep learning-based protein-ligand binding prediction method.

Drug discoveries & therapeutics Sep 26, 2023
Structure-based virtual screening plays a critical role in drug discovery. However, numerous docking programs, such as AutoDock Vina and Glide, are time-consuming due to the necessity of generating numerous molecular conformations and executing steps...
Drug Discovery Deep Learning Ligands
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Artificial Intelligence for Drug Discovery: Are We There Yet?

Annual review of pharmacology and toxicology Sep 22, 2023
Drug discovery is adapting to novel technologies such as data science, informatics, and artificial intelligence (AI) to accelerate effective treatment development while reducing costs and animal experiments. AI is transforming drug discovery, as indi...
Humans Artificial Intelligence Physicians Technology Reproducibility of Results Animals Drug Discovery
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