Enzyme Inhibitors

Formulation and evaluation of antioxidant and antityrosinase activity of Polygonum amplexicaule herbal gel.

Pakistan journal of pharmaceutical sciences 33824102

Medicinal plants are long been used for pharmaceutical and cosmetic industry. Among medicinal plants, Polygonum amplexicaule of family polygonaceae has traditional use in medicines and skin care. P. amplexicaule belongs to genus Polygonum that contai...

Animals Antioxidants Chitosan Dose-Response Relationship, Drug Drug Compounding Enzyme Inhibitors Female Gels Male Mice Monophenol Monooxygenase Plant Extracts Polygonum Skin Lightening Preparations

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Enzyme Promiscuity Prediction Using Hierarchy-Informed Multi-Label Classification.

Bioinformatics (Oxford, England) 33515234

MOTIVATION: As experimental efforts are costly and time consuming, computational characterization of enzyme capabilities is an attractive alternative. We present and evaluate several machine-learning models to predict which of 983 distinct enzymes, a...

Computational Biology Databases, Protein Enzyme Inhibitors Enzymes Machine Learning Neural Networks, Computer Substrate Specificity

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SAR and QSAR research on tyrosinase inhibitors using machine learning methods.

SAR and QSAR in environmental research 33517778

Tyrosinase is a key rate-limiting enzyme in the process of melanin synthesis, which is closely related to human pigmentation disorders. Tyrosinase inhibitors can down-regulate tyrosinase to effectively reduce melanin synthesis. In this work, we condu...

Enzyme Inhibitors Machine Learning Monophenol Monooxygenase Neural Networks, Computer Quantitative Structure-Activity Relationship Structure-Activity Relationship

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Discovery of novel DGAT1 inhibitors by combination of machine learning methods, pharmacophore model and 3D-QSAR model.

Molecular diversity 34160713

DGAT1 plays a crucial controlling role in triglyceride biosynthetic pathways, which makes it an attractive therapeutic target for obesity. Thus, development of DGAT1 inhibitors with novel chemical scaffolds is desired and important in the drug discov...

Algorithms Cheminformatics Databases, Chemical Diacylglycerol O-Acyltransferase Drug Discovery Enzyme Inhibitors Humans Machine Learning Models, Molecular Molecular Docking Simulation Molecular Dynamics Simulation Molecular Structure Quantitative Structure-Activity Relationship Reproducibility of Results ROC Curve

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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 34272637

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...

25-Hydroxyvitamin D3 1-alpha-Hydroxylase Algorithms Amino Acid Sequence Animals Binding Sites Databases, Pharmaceutical Drug Design Enzyme Inhibitors Humans Machine Learning Metabolic Networks and Pathways Models, Molecular Molecular Docking Simulation Molecular Dynamics Simulation Neural Networks, Computer Phosphotransferases Protein Binding Reproducibility of Results Small Molecule Libraries Structure-Activity Relationship Support Vector Machine Vitamin D

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Ensemble learning application to discover new trypanothione synthetase inhibitors.

Molecular diversity 34264440

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 ...

Algorithms Amide Synthases Antiprotozoal Agents Databases, Pharmaceutical Drug Discovery Drug Evaluation, Preclinical Enzyme Inhibitors Humans Machine Learning Metabolic Networks and Pathways Models, Theoretical ROC Curve Structure-Activity Relationship

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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 34622387

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...

Algorithms Antiviral Agents Enzyme Inhibitors Hepacivirus Hepatitis C Humans Internet Machine Learning RNA-Dependent RNA Polymerase Support Vector Machine Viral Nonstructural Proteins

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LCP: Simple Representation of Docking Poses for Machine Learning: A Case Study on Xanthine Oxidase Inhibitors.

Molecular informatics 34843171

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...

Enzyme Inhibitors Ligands Machine Learning Molecular Docking Simulation Protein Binding Xanthine Oxidase

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Machine-Learning-Enabled Virtual Screening for Inhibitors of Lysine-Specific Histone Demethylase 1.

Molecules (Basel, Switzerland) 34946572

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...

Databases, Factual Drug Evaluation, Preclinical Enzyme Inhibitors Histone Demethylases Humans Lysine Machine Learning Molecular Structure

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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 34911011

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...

Cryptosporidiosis Cryptosporidium Cryptosporidium parvum Deep Learning Enzyme Inhibitors Humans IMP Dehydrogenase Inosine Molecular Docking Simulation Quantitative Structure-Activity Relationship

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Formulation and evaluation of antioxidant and antityrosinase activity of Polygonum amplexicaule herbal gel.

Enzyme Promiscuity Prediction Using Hierarchy-Informed Multi-Label Classification.

SAR and QSAR research on tyrosinase inhibitors using machine learning methods.

Discovery of novel DGAT1 inhibitors by combination of machine learning methods, pharmacophore model and 3D-QSAR model.

Identification of kinase inhibitors that rule out the CYP27B1-mediated activation of vitamin D: an integrated machine learning and structure-based drug designing approach.

Ensemble learning application to discover new trypanothione synthetase inhibitors.

StackHCV: a web-based integrative machine-learning framework for large-scale identification of hepatitis C virus NS5B inhibitors.

LCP: Simple Representation of Docking Poses for Machine Learning: A Case Study on Xanthine Oxidase Inhibitors.

Machine-Learning-Enabled Virtual Screening for Inhibitors of Lysine-Specific Histone Demethylase 1.

QSAR and deep learning model for virtual screening of potential inhibitors against Inosine 5' Monophosphate dehydrogenase (IMPDH) of Cryptosporidium parvum.

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