AIMC Topic: Molecular Structure

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Graph neural networks for the identification of novel inhibitors of a small RNA.

SLAS discovery : advancing life sciences R & D Oct 14, 2023
MicroRNAs (miRNAs) play a crucial role in post-transcriptional gene regulation and have been implicated in various diseases, including cancers and lung disease. In recent years, Graph Neural Networks (GNNs) have emerged as powerful tools for analyzin...
Neural Networks, Computer Ligands Small Molecule Libraries Molecular Structure MicroRNAs
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XGBoost odor prediction model: finding the structure-odor relationship of odorant molecules using the extreme gradient boosting algorithm.

Journal of biomolecular structure & dynamics Sep 18, 2023
Determining the structure-odor relationship has always been a very challenging task. The main challenge in investigating the correlation between the molecular structure and its associated odor is the ambiguous and obscure nature of verbally defined o...
Quantitative Structure-Activity Relationship Models, Molecular Smell Algorithms Machine Learning Odorants Molecular Structure
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DFRscore: Deep Learning-Based Scoring of Synthetic Complexity with Drug-Focused Retrosynthetic Analysis for High-Throughput Virtual Screening.

Journal of chemical information and modeling Aug 31, 2023
Recently emerging generative AI models enable us to produce a vast number of compounds for potential applications. While they can provide novel molecular structures, the synthetic feasibility of the generated molecules is often questioned. To address...
High-Throughput Screening Assays Drug-Related Side Effects and Adverse Reactions Drug Discovery Databases, Factual Humans Molecular Structure Deep Learning
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Effect of Flattened Structures of Molecules and Materials on Machine Learning Model Training.

Journal of chemical information and modeling Aug 25, 2023
A key aspect of producing accurate and reliable machine learning models for the prediction of properties of quantum chemistry (QC) data is identifying possible data characteristics that may negatively influence model training. In previous work, we id...
Molecular Structure Machine Learning
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De novo drug design based on patient gene expression profiles via deep learning.

Molecular informatics Aug 21, 2023
Computational de novo drug design is a challenging issue in medicine, and it is desirable to consider all of the relevant information of the biological systems in a disease state. Here, we propose a novel computational method to generate drug candida...
Transcriptome Deep Learning Drug Design Humans Alzheimer Disease Molecular Structure
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Developing machine learning approaches to identify candidate persistent, mobile and toxic (PMT) and very persistent and very mobile (vPvM) substances based on molecular structure.

Water research Aug 9, 2023
Determining which substances on the global market could be classified as persistent, mobile and toxic (PMT) substances or very persistent, very mobile (vPvM) substances is essential to prevent or reduce drinking water contamination from them. This st...
Molecular Structure Environmental Pollutants Computer Simulation Algorithms Machine Learning
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One-pot multicomponent synthesis of novel pyridine derivatives for antidiabetic and antiproliferative activities.

Future medicinal chemistry Jul 28, 2023
Due to the close relationship of diabetes with hypertension reported in various research, a set of pyridine derivatives with US FDA-approved drug cores were designed and integrated by artificial intelligence. Novel pyridines were designed and synth...
Molecular Docking Simulation Hypoglycemic Agents Structure-Activity Relationship Artificial Intelligence Molecular Structure Pyridines
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Artificial Intelligence in Decrypting Cytoprotective Activity under Oxidative Stress from Molecular Structure.

International journal of molecular sciences Jul 12, 2023
Artificial intelligence (AI) is widely explored nowadays, and it gives opportunities to enhance classical approaches in QSAR studies. The aim of this study was to investigate the cytoprotective activity parameter under oxidative stress conditions for...
Indoles Artificial Intelligence Molecular Structure Algorithms Oxidative Stress
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Message Passing Neural Networks Improve Prediction of Metabolite Authenticity.

Journal of chemical information and modeling Mar 16, 2023
Cytochrome P450 enzymes aid in the elimination of a preponderance of small molecule drugs, but can generate reactive metabolites that may adversely react with protein and DNA and prompt drug candidate attrition or market withdrawal. Previously develo...
Metabolic Networks and Pathways Molecular Structure Neural Networks, Computer Humans Terbinafine
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A machine learning strategy with clustering under sampling of majority instances for predicting drug target interactions.

Molecular informatics Feb 10, 2023
Drug Target Interactions (DTIs) are crucial in drug discovery as it reduces the range of candidate searches, speeding up the drug screening process. Considering in vitro and in vivo experimentations are time and cost-expensive, there has been a surge...
Proteins Computer Simulation Molecular Structure Machine Learning Cluster Analysis
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