AIMC Topic: Molecular Structure

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Sculpting molecules in text-3D space: a flexible substructure aware framework for text-oriented molecular optimization.

BMC bioinformatics May 7, 2025
The integration of deep learning, particularly AI-Generated Content, with high-quality data derived from ab initio calculations has emerged as a promising avenue for transforming the landscape of scientific research. However, the challenge of designi...
Deep Learning Molecular Structure Algorithms Drug Design
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Rosmarinic acid in Perilla frutescens L. as a potential adenosine deaminase inhibitor: Preparation, machine learning validation and binding mechanism study.

Food chemistry Apr 26, 2025
Gout, a prevalent arthritic disease, can be mitigated by adenosine deaminase (ADA) inhibitors that reduce uric acid production. In this study, the extraction process of rosmarinic acid (RA) from Perilla frutescens L. (P. frutescens) was optimized, an...
Machine Learning Molecular Docking Simulation Plant Extracts Depsides Rosmarinic Acid Quantitative Structure-Activity Relationship Molecular Structure Molecular Dynamics Simulation Cinnamates Perilla frutescens Adenosine Deaminase Adenosine Deaminase Inhibitors
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Bioactive structures for inhibitors of polymerase enzyme by artificial intelligence.

Future medicinal chemistry Apr 17, 2025
AIMS: Present new bioactive compounds, created by De novo Drug Design and artificial intelligence (AI), as possible inhibitors of polymerase.
Humans Enzyme Inhibitors Artificial Intelligence Antifungal Agents Molecular Structure Molecular Docking Simulation Molecular Dynamics Simulation Drug Design Candida
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Design and Synthesis of Magnolol Derivatives Using Integrated CNNs and Pharmacophore Approaches for Enhanced Parasiticidal Activity in Aquaculture.

Journal of agricultural and food chemistry Apr 16, 2025
Aquaculture is a rapidly growing sector of global food production, playing a vital role in poverty alleviation, food security, and income generation. However, it faces substantial challenges, particularly due to infections caused by the protozoan , l...
Animals Drug Design Aquaculture Fish Diseases Structure-Activity Relationship Ciliophora Infections Molecular Structure Antiprotozoal Agents Neural Networks, Computer Pharmacophore Zebrafish Goldfish Biphenyl Compounds Lignans Dinoflagellida
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Prediction of newly synthesized heparin mimic's effects as heparanase inhibitor in cancer treatments via variational quantum neural networks.

Computational biology and chemistry Apr 14, 2025
Cancer remains a leading global cause of death, primarily driven by the uncontrolled proliferation of abnormal cells. Malignant tumors, such as carcinomas, originate from unchecked epithelial cell growth and produce growth factors like FGF and VEGF, ...
Molecular Structure Quantum Theory Enzyme Inhibitors Cell Line, Tumor Cell Proliferation Glucuronidase Humans Chitosan Neural Networks, Computer Drug Screening Assays, Antitumor Antineoplastic Agents Heparin
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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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Accelerating drug discovery targeting dihydroorotate dehydrogenase using machine learning and generative AI approaches.

Computational biology and chemistry Apr 3, 2025
Dihydroorotate dehydrogenase (DHODH) is a key enzyme in pyrimidine biosynthesis, making it an attractive drug target for cancer, autoimmune diseases, and infections. Traditional DHODH inhibitor discovery is slow and costly. Our study integrated machi...
Humans Artificial Intelligence Machine Learning Enzyme Inhibitors Dihydroorotate Dehydrogenase Molecular Docking Simulation Oxidoreductases Acting on CH-CH Group Donors Drug Discovery Molecular Structure
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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...
Molecular Structure Molecular Dynamics Simulation Drug Evaluation, Preclinical Protein Kinase Inhibitors Focal Adhesion Kinase 1 Focal Adhesion Protein-Tyrosine Kinases Dose-Response Relationship, Drug Drug Screening Assays, Antitumor Structure-Activity Relationship Drug Discovery Antineoplastic Agents Cell Proliferation Humans Female Breast Neoplasms Molecular Docking Simulation
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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...
Graph Neural Networks Neural Networks, Computer Algorithms Drug Discovery Molecular Structure
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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 Mycotoxins Algorithms Structure-Activity Relationship Supervised Machine Learning Humans Animals Molecular Structure Neural Networks, Computer Cluster Analysis Machine Learning
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