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HIV Protease Inhibitors

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HIV OctaScanner: A Machine Learning Approach to Unveil Proteolytic Cleavage Dynamics in HIV-1 Protease Substrates.

Journal of chemical information and modeling Jan 14, 2025
The rise of resistance to antiretroviral drugs due to mutations in human immunodeficiency virus-1 (HIV-1) protease is a major obstacle to effective treatment. These mutations alter the drug-binding pocket of the protease and reduce the drug efficacy ...
HIV Protease HIV Protease Inhibitors Proteolysis Substrate Specificity Humans Machine Learning HIV-1
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Machine learning-based prediction of bioactivity in HIV-1 protease: insights from electron density analysis.

Future medicinal chemistry Nov 12, 2024
To develop a model for predicting the biological activity of compounds targeting the HIV-1 protease and to establish factors influencing enzyme inhibition. Machine learning models were built based on a combination of Richard Bader's theory of Atoms ...
Ligands HIV Protease HIV Protease Inhibitors Hydrogen Bonding Models, Molecular Electrons HIV-1 Humans Machine Learning
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Deciphering Complex Mechanisms of Resistance and Loss of Potency through Coupled Molecular Dynamics and Machine Learning.

Journal of chemical theory and computation Mar 30, 2021
Drug resistance threatens many critical therapeutics through mutations in the drug target. The molecular mechanisms by which combinations of mutations, especially those remote from the active site, alter drug binding to confer resistance are poorly u...
Mutation Molecular Dynamics Simulation Drug Resistance, Viral HIV Protease HIV Protease Inhibitors Machine Learning
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Evolution of drug resistance in HIV protease.

BMC bioinformatics Dec 30, 2020
BACKGROUND: Drug resistance is a critical problem limiting effective antiviral therapy for HIV/AIDS. Computational techniques for predicting drug resistance profiles from genomic data can accelerate the appropriate choice of therapy. These techniques...
Humans Machine Learning Phenotype HIV Infections HIV Protease Inhibitors Genotype Drug Resistance, Viral Evolution, Molecular HIV Protease HIV-1
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Characterization of low level viraemia in HIV-infected patients receiving boosted protease inhibitor-based antiretroviral regimens.

HIV research & clinical practice Jan 30, 2020
To understand the pathogenesis of low level viraemia (LLV) in HIV-infected patients on boosted protease inhibitors (PI/b), we enrolled 34 subjects with a median HIV-RNA 79 copies/mL and followed them for 15 months. Samples for next generation sequenc...
HIV Protease Inhibitors gag Gene Products, Human Immunodeficiency Virus United Kingdom Drug Resistance, Multiple, Viral Male Viral Load HIV Protease Humans Mutation Middle Aged HIV-1 Female Anti-Retroviral Agents Viremia HIV Infections High-Throughput Nucleotide Sequencing Antiretroviral Therapy, Highly Active Adult
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Characterizing Protein-Ligand Binding Using Atomistic Simulation and Machine Learning: Application to Drug Resistance in HIV-1 Protease.

Journal of chemical theory and computation Feb 11, 2020
Over the past several decades, atomistic simulations of biomolecules, whether carried out using molecular dynamics or Monte Carlo techniques, have provided detailed insights into their function. Comparing the results of such simulations for a few clo...
Ligands Drug Resistance, Viral HIV Protease HIV Protease Inhibitors Mutation Molecular Dynamics Simulation HIV-1 Hydrogen Bonding Static Electricity Monte Carlo Method Machine Learning Protein Binding Humans
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Target-Specific Prediction of Ligand Affinity with Structure-Based Interaction Fingerprints.

Journal of chemical information and modeling Sep 23, 2019
Discovery and optimization of small molecule inhibitors as therapeutic drugs have immensely benefited from rational structure-based drug design. With recent advances in high-resolution structure determination, computational power, and machine learnin...
HIV-1 Ligands HIV Protease Humans Drug Discovery Machine Learning HIV Protease Inhibitors HIV Infections Molecular Docking Simulation Protein Binding Drug Design
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Durability of dolutegravir plus boosted darunavir as salvage or simplification of salvage regimens in HIV-1 infected, highly treatment-experienced subjects.

HIV clinical trials Dec 1, 2018
BACKGROUND: Dolutegravir (DTG) plus boosted darunavir (bDRV) is a compact, adherence-friendly salvage regimen with the highest genetic barrier to HIV-1 resistance.
Darunavir HIV Protease Inhibitors HIV Integrase Inhibitors Salvage Therapy Piperazines Humans Italy Female HIV-1 Pyridones Male Oxazines Middle Aged Reproducibility of Results Heterocyclic Compounds, 3-Ring HIV Infections Aged Cohort Studies Adult
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Improving fold resistance prediction of HIV-1 against protease and reverse transcriptase inhibitors using artificial neural networks.

BMC bioinformatics Aug 15, 2017
BACKGROUND: Drug resistance in HIV treatment is still a worldwide problem. Predicting resistance to antiretrovirals (ARVs) before starting any treatment is important. Prediction accuracy is essential, as low-accuracy predictions increase the risk of ...
HIV-1 Reverse Transcriptase Inhibitors Drug Resistance, Viral HIV Reverse Transcriptase Humans Neural Networks, Computer HIV Protease Databases, Factual HIV Infections HIV Protease Inhibitors
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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 Ligands Machine Learning HIV Protease Drug Evaluation, Preclinical HIV Protease Inhibitors
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