AIMC Topic: Enzyme Inhibitors

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Exploring the potential of machine learning to design antidiabetic molecules: a comprehensive study with experimental validation.

Journal of biomolecular structure & dynamics Nov 8, 2023
Recent advances in hardware and software algorithms have led to the rise of data-driven approaches for designing therapeutic modalities. One of the major causes of human mortality is diabetes. Thus, there is a tremendous opportunity for research into...
Reproducibility of Results Molecular Docking Simulation Drug Design Humans Machine Learning Algorithms alpha-Amylases Quantitative Structure-Activity Relationship Thermodynamics Small Molecule Libraries Hypoglycemic Agents Molecular Dynamics Simulation Enzyme Inhibitors
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Development and validation of machine learning models for the prediction of SH-2 containing protein tyrosine phosphatase 2 inhibitors.

Molecular diversity Aug 8, 2023
Discovery and development of a new drug to the market is a highly challenging and resource consuming process. Although, modern drug discovery technologies have enabled the rapid identification of lead compounds, translation of the lead compounds into...
Machine Learning Reproducibility of Results Drug Discovery Small Molecule Libraries Protein Tyrosine Phosphatase, Non-Receptor Type 11 Humans Models, Molecular Enzyme Inhibitors
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A consensual machine-learning-assisted QSAR model for effective bioactivity prediction of xanthine oxidase inhibitors using molecular fingerprints.

Molecular diversity Apr 12, 2023
Xanthine oxidase inhibitors (XOIs) have been widely studied due to the promising potential as safe and effective therapeutics in hyperuricemia and gout. Currently, available XOI molecules have been developed from different experiments but they are wi...
Quantitative Structure-Activity Relationship Xanthine Oxidase Machine Learning Allopurinol Enzyme Inhibitors
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Dietary Inhibitors of CYP3A4 Are Revealed Using Virtual Screening by Using a New Deep-Learning Classifier.

Journal of agricultural and food chemistry Feb 1, 2022
CYP3A4 is the main human enzyme responsible for phase I metabolism of dietary compounds, prescribed drugs and xenobiotics, steroid hormones, and bile acids. The inhibition of CYP3A4 activity might impair physiological mechanisms, including the endocr...
Enzyme Inhibitors Cytochrome P-450 CYP3A Cytochrome P-450 CYP3A Inhibitors Xenobiotics Humans Deep Learning
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QSAR and deep learning model for virtual screening of potential inhibitors against Inosine 5' Monophosphate dehydrogenase (IMPDH) of Cryptosporidium parvum.

Journal of molecular graphics & modelling Dec 10, 2021
Cryptosporidium parvum (Cp) causes a gastro-intestinal disease called Cryptosporidiosis. C. parvum Inosine 5' monophosphate dehydrogenase (CpIMPDH) is responsible for the production of guanine nucleotides. In the present study, 37 known urea-based co...
Inosine Cryptosporidium Cryptosporidiosis Enzyme Inhibitors Quantitative Structure-Activity Relationship IMP Dehydrogenase Cryptosporidium parvum Humans Molecular Docking Simulation Deep Learning
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Machine-Learning-Enabled Virtual Screening for Inhibitors of Lysine-Specific Histone Demethylase 1.

Molecules (Basel, Switzerland) Dec 10, 2021
A machine learning approach has been applied to virtual screening for lysine specific demethylase 1 (LSD1) inhibitors. LSD1 is an important anti-cancer target. Machine learning models to predict activity were constructed using Morgan molecular finger...
Enzyme Inhibitors Lysine Histone Demethylases Databases, Factual Molecular Structure Drug Evaluation, Preclinical Humans Machine Learning
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LCP: Simple Representation of Docking Poses for Machine Learning: A Case Study on Xanthine Oxidase Inhibitors.

Molecular informatics Nov 29, 2021
In this paper, we propose a simple descriptor called the ligand coordinate profile (LCP) for describing docking poses. The LCP descriptor is generated from the coordinates of the polar hydrogen and heavy atoms of the docked ligand. We hypothesize tha...
Xanthine Oxidase Machine Learning Ligands Enzyme Inhibitors Molecular Docking Simulation Protein Binding
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StackHCV: a web-based integrative machine-learning framework for large-scale identification of hepatitis C virus NS5B inhibitors.

Journal of computer-aided molecular design Oct 8, 2021
Fast and accurate identification of inhibitors with potency against HCV NS5B polymerase is currently a challenging task. As conventional experimental methods is the gold standard method for the design and development of new HCV inhibitors, they often...
Machine Learning Algorithms Humans Viral Nonstructural Proteins RNA-Dependent RNA Polymerase Antiviral Agents Support Vector Machine Hepacivirus Internet Hepatitis C Enzyme Inhibitors
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Identification of kinase inhibitors that rule out the CYP27B1-mediated activation of vitamin D: an integrated machine learning and structure-based drug designing approach.

Molecular diversity Jul 16, 2021
CYP27B1, a cytochrome P450-containing hydroxylase enzyme, converts vitamin D precursor calcidiol (25-hydroxycholecalciferol) to its active form calcitriol (1α,25(OH)D). Tyrosine kinase inhibitor such as imatinib is reported to interfere with the acti...
Molecular Dynamics Simulation Molecular Docking Simulation Algorithms Binding Sites Amino Acid Sequence Phosphotransferases Reproducibility of Results Small Molecule Libraries Structure-Activity Relationship Drug Design Enzyme Inhibitors Support Vector Machine Animals Metabolic Networks and Pathways Databases, Pharmaceutical Protein Binding Humans Vitamin D Models, Molecular Neural Networks, Computer 25-Hydroxyvitamin D3 1-alpha-Hydroxylase Machine Learning
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Ensemble learning application to discover new trypanothione synthetase inhibitors.

Molecular diversity Jul 15, 2021
Trypanosomatid-caused diseases are among the neglected infectious diseases with the highest disease burden, affecting about 27 million people worldwide and, in particular, socio-economically vulnerable populations. Trypanothione synthetase (TryS) is ...
Enzyme Inhibitors Humans Structure-Activity Relationship Drug Discovery Machine Learning Metabolic Networks and Pathways Antiprotozoal Agents ROC Curve Amide Synthases Algorithms Drug Evaluation, Preclinical Models, Theoretical Databases, Pharmaceutical
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