AIMC Topic: Protease Inhibitors

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QSAR studies of the bioactivity of hepatitis C virus (HCV) NS3/4A protease inhibitors by multiple linear regression (MLR) and support vector machine (SVM).

Bioorganic & medicinal chemistry letters May 3, 2017
In this study, quantitative structure-activity relationship (QSAR) models using various descriptor sets and training/test set selection methods were explored to predict the bioactivity of hepatitis C virus (HCV) NS3/4A protease inhibitors by using a ...
Molecular Structure Hepacivirus Dose-Response Relationship, Drug Quantitative Structure-Activity Relationship Viral Nonstructural Proteins Serine Proteases Linear Models Support Vector Machine Antiviral Agents Protease Inhibitors
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Protease inhibitors in various flours and breads: Effect of fermentation, baking and in vitro digestion on trypsin and chymotrypsin inhibitory activities.

Food chemistry Dec 18, 2016
In this study trypsin (TIA) and chymotrypsin inhibitory (CIA) activities were determined in the extracts of wheat, rye mix, mixed cereals and, whole wheat flours and, breads made with these flours. In addition, effects of fermentation, baking and in ...
Digestion Flour Protease Inhibitors Edible Grain Bread Cooking Triticum Trypsin Secale Fermentation Chymotrypsin
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Protease Inhibitors in View of Peptide Substrate Databases.

Journal of chemical information and modeling Jun 9, 2016
Protease substrate profiling has nowadays almost become a routine task for experimentalists, and the knowledge on protease peptide substrates is easily accessible via the MEROPS database. We present a shape-based virtual screening workflow using vROC...
Databases, Pharmaceutical Peptide Hydrolases Protease Inhibitors Small Molecule Libraries Substrate Specificity Drug Evaluation, Preclinical Peptides Models, Molecular Machine Learning User-Computer Interface Protein Conformation Ligands
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Determination of Novel SARS-CoV-2 Inhibitors by Combination of Machine Learning and Molecular Modeling Methods.

Medicinal chemistry (Shariqah (United Arab Emirates)) Jan 1, 2024
INTRODUCTION: Within the scope of the project, this study aimed to find novel inhibitors by combining computational methods. In order to design inhibitors, it was aimed to produce molecules similar to the RdRp inhibitor drug Favipiravir by using the ...
Amides Pyrazines COVID-19 Antiviral Agents Machine Learning Peptide Hydrolases Protease Inhibitors Molecular Docking Simulation RNA-Dependent RNA Polymerase Molecular Dynamics Simulation Artificial Intelligence Humans SARS-CoV-2
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Classification models of HCV NS3 protease inhibitors based on support vector machine (SVM).

Combinatorial chemistry & high throughput screening Jan 1, 2015
Inhibition of the hepatitis C virus (HCV) non-structural protein 3 (NS3) serine protease by molecule inhibitors is an attractive strategy for the treatment of hepatitis C. We built four classification models based on a dataset of 413 HCV NS3 protease...
Viral Nonstructural Proteins Quantitative Structure-Activity Relationship Databases, Pharmaceutical Protease Inhibitors Hepacivirus Humans Support Vector Machine Hepatitis C Molecular Docking Simulation
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