AIMC Topic: Drug Discovery

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Potent multi-target natural inhibitors against SARS-CoV-2 from medicinal plants of the Himalaya: a discovery from hybrid machine learning, chemoinformatics, and simulation assisted screening.

Journal of biomolecular structure & dynamics Sep 21, 2023
The emergence and immune evasion ability of SARS-CoV-2 Omicron strains, mainly BA.5.2 and BF.7 and other variants of concern have raised global apprehensions. With this context, the discovery of multitarget inhibitors may be proven more comprehensive...
Humans Antiviral Agents Machine Learning Phytochemicals Cheminformatics India Virus Replication Molecular Docking Simulation Drug Discovery SARS-CoV-2 Plants, Medicinal COVID-19 Drug Treatment Molecular Dynamics Simulation
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Drug-target binding affinity prediction using message passing neural network and self supervised learning.

BMC genomics Sep 20, 2023
BACKGROUND: Drug-target binding affinity (DTA) prediction is important for the rapid development of drug discovery. Compared to traditional methods, deep learning methods provide a new way for DTA prediction to achieve good performance without much k...
Amino Acid Sequence Supervised Machine Learning Drug Discovery Neural Networks, Computer
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Current methods for multi-target drug discovery in early anticancer research: the rise of the perturbation-theory machine learning approach.

Future medicinal chemistry Sep 20, 2023
Drug Discovery Machine Learning
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Prediction of hot spots towards drug discovery by protein sequence embedding with 1D convolutional neural network.

PloS one Sep 18, 2023
Protein hotspot residues are key sites that mediate protein-protein interactions. Accurate identification of these residues is essential for understanding the mechanism from protein to function and for designing drug targets. Current research has mos...
Amino Acids Amino Acid Sequence Algorithms Neural Networks, Computer Drug Discovery
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Transforming drug discovery with a high-throughput AI-powered platform: A 5-year experience with Patrimony.

Drug discovery today Sep 16, 2023
High-throughput computational platforms are being established to accelerate drug discovery. Servier launched the Patrimony platform to harness computational sciences and artificial intelligence (AI) to integrate massive multimodal data from internal ...
Research Personnel Drug Discovery Artificial Intelligence Humans
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Artificial intelligence revolutionizing drug development: Exploring opportunities and challenges.

Drug development research Sep 15, 2023
By harnessing artificial intelligence (AI) algorithms and machine learning techniques, the entire drug discovery process stands to undergo a profound transformation, offering a myriad of advantages. Foremost among these is the ability of AI to conduc...
Drug Development Machine Learning Drug Discovery Artificial Intelligence
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First fully-automated AI/ML virtual screening cascade implemented at a drug discovery centre in Africa.

Nature communications Sep 15, 2023
Streamlined data-driven drug discovery remains challenging, especially in resource-limited settings. We present ZairaChem, an artificial intelligence (AI)- and machine learning (ML)-based tool for quantitative structure-activity/property relationship...
Artificial Intelligence Africa Biological Assay Drug Discovery Machine Learning
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Artificial intelligence for natural product drug discovery.

Nature reviews. Drug discovery Sep 11, 2023
Developments in computational omics technologies have provided new means to access the hidden diversity of natural products, unearthing new potential for drug discovery. In parallel, artificial intelligence approaches such as machine learning have le...
Artificial Intelligence Algorithms Humans Drug Design Biological Products Drug Discovery Machine Learning
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An improved multi-modal representation-learning model based on fusion networks for property prediction in drug discovery.

Computers in biology and medicine Sep 9, 2023
Accurate characterization of molecular representations plays an important role in the property prediction based on deep learning (DL) for drug discovery. However, most previous researches considered only one type of molecular representations, resulti...
Neural Networks, Computer Drug Discovery
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A large-scale evaluation of NLP-derived chemical-gene/protein relationships from the scientific literature: Implications for knowledge graph construction.

PloS one Sep 8, 2023
One area of active research is the use of natural language processing (NLP) to mine biomedical texts for sets of triples (subject-predicate-object) for knowledge graph (KG) construction. While statistical methods to mine co-occurrences of entities wi...
Databases, Factual Natural Language Processing Drug Discovery Area Under Curve Pattern Recognition, Automated
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