AIMC Topic: Molecular Structure

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Transforming molecular cores, substituents, and combinations into structurally diverse compounds using chemical language models.

European journal of medicinal chemistry Apr 10, 2025
Transformer-based chemical language models (CLMs) were derived to generate structurally and topologically diverse embeddings of core structure fragments, substituents, or core/substituent combinations in chemically proper compounds, representing a de...
Drug Design Molecular Structure Models, Chemical
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Discovery and characterization of novel FAK inhibitors for breast cancer therapy via hybrid virtual screening, biological evaluation and molecular dynamics simulations.

Bioorganic chemistry Mar 26, 2025
Focal adhesion kinase (FAK) is a critical drug target implicated in various disease pathways, including hematological malignancies and breast cancer. Therefore, identifying FAK inhibitors with novel scaffolds could offer new opportunities for develop...
Female Breast Neoplasms Molecular Docking Simulation Humans Focal Adhesion Kinase 1 Focal Adhesion Protein-Tyrosine Kinases Structure-Activity Relationship Molecular Structure Cell Proliferation Drug Evaluation, Preclinical Drug Discovery Protein Kinase Inhibitors Dose-Response Relationship, Drug Molecular Dynamics Simulation Drug Screening Assays, Antitumor Antineoplastic Agents
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DIG-Mol: A Contrastive Dual-Interaction Graph Neural Network for Molecular Property Prediction.

IEEE journal of biomedical and health informatics Mar 6, 2025
Molecular property prediction is a key component of AI-driven drug discovery and molecular characterization learning. Despite recent advances, existing methods still face challenges such as limited ability to generalize, and inadequate representation...
Algorithms Drug Discovery Molecular Structure Neural Networks, Computer Graph Neural Networks
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Structural Similarity, Activity, and Toxicity of Mycotoxins: Combining Insights from Unsupervised and Supervised Machine Learning Algorithms.

Journal of agricultural and food chemistry Feb 27, 2025
A large number of mycotoxins and related fungal metabolites have not been assessed in terms of their toxicological impacts. Current methodologies often prioritize specific target families, neglecting the complexity and presence of co-occurring compou...
Unsupervised Machine Learning Humans Mycotoxins Animals Structure-Activity Relationship Machine Learning Supervised Machine Learning Molecular Structure Neural Networks, Computer Algorithms Cluster Analysis
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A semiempirical and machine learning approach for fragment-based structural analysis of non-hydroxamate HDAC3 inhibitors.

Biophysical chemistry Feb 15, 2025
Interest in HDAC3 inhibitors (HDAC3i) for pharmacological applications outside of cancer is growing. However, concerns regarding the possible mutagenicity of the commonly used hydroxamates (zinc-binding groups, ZBGs) are also increasing. Considering ...
Histone Deacetylase Inhibitors Histone Deacetylases Quantum Theory Quantitative Structure-Activity Relationship Thermodynamics Humans Molecular Structure Machine Learning Molecular Dynamics Simulation Molecular Docking Simulation
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A novel neural network-based nearest neighbor approach for drug function prediction from chemical structures.

European journal of pharmacology Feb 11, 2025
Drug function prediction is a crucial task in drug discovery, design, and development, which involves the prediction of the biological functions of a drug molecule based on its chemical structure. Misleading drug function is a common reason for adver...
Neural Networks, Computer Drug Discovery Humans Molecular Structure Pharmaceutical Preparations
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Machine Learning-Based Bioactivity Classification of Natural Products Using LC-MS/MS Metabolomics.

Journal of natural products Feb 7, 2025
The rediscovery of known drug classes represents a major challenge in natural products drug discovery. Compound rediscovery inhibits the ability of researchers to explore novel natural products and wastes significant amounts of time and resources. Th...
Tandem Mass Spectrometry Metabolomics Biological Products Machine Learning Liquid Chromatography-Mass Spectrometry Software Chromatography, Liquid Drug Discovery Molecular Structure
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Machine Learning-Driven Discovery of Structurally Related Natural Products as Activators of the Cardiac Calcium Pump SERCA2a.

ChemMedChem Feb 6, 2025
A key molecular dysfunction in heart failure is the reduced activity of the cardiac sarcoplasmic reticulum Ca-ATPase (SERCA2a) in cardiac muscle cells. Reactivating SERCA2a improves cardiac function in heart failure models, making it a validated targ...
Sarcoplasmic Reticulum Calcium-Transporting ATPases Dose-Response Relationship, Drug Biological Products Molecular Structure Calcium Structure-Activity Relationship Animals Drug Discovery Mice Machine Learning
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A multiscale molecular structural neural network for molecular property prediction.

Molecular diversity Jan 25, 2025
Molecular Property Prediction (MPP) is a fundamental task in important research fields such as chemistry, materials, biology, and medicine, where traditional computational chemistry methods based on quantum mechanics often consume substantial time an...
Algorithms Models, Molecular Molecular Structure Neural Networks, Computer Machine Learning
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Progress of machine learning in the application of small molecule druggability prediction.

European journal of medicinal chemistry Jan 10, 2025
Machine learning (ML) has become an important tool for predicting the pharmaceutical properties of small molecules. Recent advancements in ML algorithms enable the rapid and accurate evaluation of solubility, activity, toxicity, pharmacokinetics, and...
Small Molecule Libraries Molecular Structure Drug Discovery Humans Pharmaceutical Preparations Machine Learning
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