AIMC Topic: Drug Discovery

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Machine learning framework to predict pharmacokinetic profile of small molecule drugs based on chemical structure.

Clinical and translational science May 1, 2024
Accurate prediction of a new compound's pharmacokinetic (PK) profile is pivotal for the success of drug discovery programs. An initial assessment of PK in preclinical species and humans is typically performed through allometric scaling and mathematic...
Humans Machine Learning Algorithms Animals Drug Discovery Rats Molecular Structure Pharmaceutical Preparations Models, Biological Pharmacokinetics Small Molecule Libraries
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Editorial: Machine Learning in Bio-cheminformatics.

Journal of chemical information and modeling Apr 8, 2024
Machine Learning Drug Discovery Cheminformatics
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Piquing artificial intelligence towards drug discovery: Tools, techniques, and applications.

Drug development research Apr 1, 2024
The purpose of this study was to discuss how artificial intelligence (AI) methods have affected the field of drug development. It looks at how AI models and data resources are reshaping the drug development process by offering more affordable and exp...
Artificial Intelligence Drug Delivery Systems Drug Design Drug Discovery Drug Development
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Contrastive pre-training and 3D convolution neural network for RNA and small molecule binding affinity prediction.

Bioinformatics (Oxford, England) Mar 29, 2024
MOTIVATION: The diverse structures and functions inherent in RNAs present a wealth of potential drug targets. Some small molecules are anticipated to serve as leading compounds, providing guidance for the development of novel RNA-targeted therapeutic...
Neural Networks, Computer Drug Discovery RNA
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SGCLDGA: unveiling drug-gene associations through simple graph contrastive learning.

Briefings in bioinformatics Mar 27, 2024
Drug repurposing offers a viable strategy for discovering new drugs and therapeutic targets through the analysis of drug-gene interactions. However, traditional experimental methods are plagued by their costliness and inefficiency. Despite graph conv...
Humans Neural Networks, Computer Machine Learning Software Algorithms Drug Discovery Computational Biology Drug Repositioning
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Surveying biomedical relation extraction: a critical examination of current datasets and the proposal of a new resource.

Briefings in bioinformatics Mar 27, 2024
Natural language processing (NLP) has become an essential technique in various fields, offering a wide range of possibilities for analyzing data and developing diverse NLP tasks. In the biomedical domain, understanding the complex relationships betwe...
Drug Discovery Signal Transduction Natural Language Processing
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When can AI deliver the drug discovery hits?

Nature reviews. Drug discovery Mar 1, 2024
Humans Artificial Intelligence Drug Discovery
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Learning long- and short-term dependencies for improving drug-target binding affinity prediction using transformer and edge contraction pooling.

Journal of bioinformatics and computational biology Feb 1, 2024
The accurate identification of drug-target affinity (DTA) is crucial for advancements in drug discovery and development. Many deep learning-based approaches have been devised to predict drug-target binding affinity accurately, exhibiting notable impr...
Neural Networks, Computer Drug Discovery
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Integrating pharmacophore model and deep learning for activity prediction of molecules with BRCA1 gene.

Journal of bioinformatics and computational biology Feb 1, 2024
In this paper, we propose a novel approach for predicting the activity/inactivity of molecules with the BRCA1 gene by combining pharmacophore modeling and deep learning techniques. Initially, we generated 3D pharmacophore fingerprints using a pharmac...
Reproducibility of Results Drug Discovery Deep Learning Genes, BRCA1 Pharmacophore
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AlphaFold found thousands of possible psychedelics. Will its predictions help drug discovery?

Nature Feb 1, 2024
Humans Artificial Intelligence Software Drug Discovery Hallucinogens
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