AIMC Topic: HIV Protease

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Multistage virtual screening and identification of novel HIV-1 protease inhibitors by integrating SVM, shape, pharmacophore and docking methods.

European journal of medicinal chemistry Jul 6, 2015
The HIV-1 protease has proven to be a crucial component of the HIV replication machinery and a reliable target for anti-HIV drug discovery. In this study, we applied an optimized hierarchical multistage virtual screening method targeting HIV-1 protea...
Drug Evaluation, Preclinical HIV Protease Inhibitors HIV Protease Structure-Activity Relationship Molecular Structure Dose-Response Relationship, Drug Support Vector Machine Molecular Docking Simulation
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A comparative study of family-specific protein-ligand complex affinity prediction based on random forest approach.

Journal of computer-aided molecular design Dec 20, 2014
The assessment of binding affinity between ligands and the target proteins plays an essential role in drug discovery and design process. As an alternative to widely used scoring approaches, machine learning methods have also been proposed for fast pr...
Protein Binding Carbonic Anhydrases Databases, Protein Humans Trypsin Proteins Computer-Aided Design Ligands Artificial Intelligence Drug Design Models, Biological HIV Protease
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Machine Learning to Predict Binding Affinity.

Methods in molecular biology (Clifton, N.J.) Jan 1, 2019
Recent progress in the development of scientific libraries with machine-learning techniques paved the way for the implementation of integrated computational tools to predict ligand-binding affinity. The prediction of binding affinity uses the atomic ...
Humans Molecular Dynamics Simulation Supervised Machine Learning Databases, Protein Web Browser Cyclin-Dependent Kinase 2 HIV Protease Molecular Docking Simulation Proteins Models, Statistical Machine Learning Software Algorithms Ligands
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Optimized Virtual Screening Workflow: Towards Target-Based Polynomial Scoring Functions for HIV-1 Protease.

Combinatorial chemistry & high throughput screening Jan 1, 2017
BACKGROUND: One key step in the development of inhibitors for an enzyme is the application of computational methodologies to predict protein-ligand interactions. The abundance of structural and ligand-binding information for HIV-1 protease opens up t...
Molecular Docking Simulation Drug Evaluation, Preclinical Machine Learning HIV Protease Inhibitors HIV Protease Ligands
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Tackling the problem of HIV drug resistance.

Postepy biochemii Jan 1, 2016
The virally-encoded HIV-1 protease is an effective target for antiviral drugs, however, treatment for HIV infections is limited by the prevalence of drug resistant viral mutants. In this review, we describe our three-pronged approach to analyze and c...
HIV-1 HIV Infections Crystallography, X-Ray Machine Learning Structure-Activity Relationship Humans Drug Resistance, Viral HIV Protease Drug Discovery Computational Biology Anti-HIV Agents
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