AIMC Topic: Drug Resistance, Viral

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Predicting the Impact of Drug Resistance Mutations on Inhibitor Potency with Molecular Dynamics and Machine Learning.

The journal of physical chemistry. B Oct 15, 2025
Many enzymes are vital drug targets in diseases such as cancer and pathogenic infections; however, mutations can drastically disrupt inhibitor binding to confer resistance. Resistance mutations primarily occur at the inhibitor binding site, but accom...
Mutation Humans HIV Protease Inhibitors Machine Learning Molecular Dynamics Simulation Binding Sites Darunavir Drug Resistance, Viral HIV Protease
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Prevalence and factors associated with HIV drug resistance among adult persons living with HIV/AIDS in nine countries of Sub-Saharan Africa using population-based HIV impact assessments: 2015-2019.

BMC public health Oct 14, 2025
INTRODUCTION: HIV drug resistance (HIVDR) remains a significant challenge in sub-Saharan Africa (SSA) due to limited effective Treatment and healthcare resources vary. Using the first widely available HIVDR surveillance data in SSA, we calculated the...
Adult Male Middle Aged Prevalence Humans Female Young Adult Africa South of the Sahara Drug Resistance, Viral Adolescent HIV Infections Anti-HIV Agents
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Benchmarking Machine Learning Models for HIV-1 Protease Inhibitor Resistance Prediction: Impact of Data Set Construction and Feature Representation.

Journal of chemical information and modeling Sep 25, 2025
The rapid emergence of drug resistance in viral infections represents a significant global health challenge, threatening the efficacy of treatments for multiple diseases. Machine learning models have emerged as valuable tools for predicting antiviral...
HIV-1 Drug Resistance, Viral HIV Protease HIV Protease Inhibitors Neural Networks, Computer Machine Learning Benchmarking Humans
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Enhancing the understandings on SARS-CoV-2 main protease (M) mutants from molecular dynamics and machine learning.

International journal of biological macromolecules Apr 10, 2025
While star drugs like Paxlovid have shown remarkable performance in combating SARS-CoV-2, we still face serious challenges such as viral mutants and resistance. In this study, we employ a computational framework combining molecular dynamics (MD) simu...
Antiviral Agents Mutation Molecular Dynamics Simulation Coronavirus 3C Proteases Drug Resistance, Viral Humans Protease Inhibitors Machine Learning COVID-19 SARS-CoV-2
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Integrated virtual screening and compound generation targeting H275Y mutation in the neuraminidase gene of oseltamivir-resistant influenza strains.

Molecular diversity Mar 14, 2025
Neuraminidase (NA) is an essential enzyme located at the outer layer of the influenza virus and plays a key role in the release of virions from infected cells. The rising incidence of global epidemics has made the urgent need for effective antiviral ...
Mutation Molecular Dynamics Simulation Drug Evaluation, Preclinical Influenza, Human Humans Molecular Docking Simulation Antiviral Agents Influenza A Virus, H1N1 Subtype Quantitative Structure-Activity Relationship Viral Proteins Oseltamivir Neuraminidase Drug Resistance, Viral Enzyme Inhibitors
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A graph neural network-based model with out-of-distribution robustness for enhancing antiretroviral therapy outcome prediction for HIV-1.

Computerized medical imaging and graphics : the official journal of the Computerized Medical Imaging Society Jan 10, 2025
Predicting the outcome of antiretroviral therapies (ART) for HIV-1 is a pressing clinical challenge, especially when the ART includes drugs with limited effectiveness data. This scarcity of data can arise either due to the introduction of a new drug ...
HIV-1 Drug Resistance, Viral Graph Neural Networks Humans Neural Networks, Computer HIV Infections Treatment Outcome Anti-HIV Agents Anti-Retroviral Agents
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Using machine learning and big data to explore the drug resistance landscape in HIV.

PLoS computational biology Aug 26, 2021
Drug resistance mutations (DRMs) appear in HIV under treatment pressure. DRMs are commonly transmitted to naive patients. The standard approach to reveal new DRMs is to test for significant frequency differences of mutations between treated and naive...
Anti-HIV Agents Computational Biology Logistic Models Decision Trees Bayes Theorem Models, Genetic Databases, Genetic Humans Africa Big Data HIV Infections Drug Resistance, Viral Genes, Viral United Kingdom Epistasis, Genetic HIV Reverse Transcriptase Mutation Supervised Machine Learning HIV-1
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Predicting HIV drug resistance using weighted machine learning method at target protein sequence-level.

Molecular diversity Jul 9, 2021
Acquired immune deficiency syndrome (AIDS) is a fatal disease caused by human immunodeficiency virus (HIV). Although 23 different drugs have been available, the treatment of AIDS remains challenging because the virus mutates very quickly which can le...
Amino Acid Sequence Humans Drug Resistance, Viral Viral Proteins Machine Learning Algorithms Databases, Factual Support Vector Machine Reproducibility of Results Mutation Dose-Response Relationship, Drug Anti-HIV Agents HIV Models, Theoretical
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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...
Drug Resistance, Viral HIV Protease HIV Protease Inhibitors Mutation Molecular Dynamics Simulation 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...
HIV-1 Drug Resistance, Viral HIV Infections Humans HIV Protease Genotype Machine Learning Evolution, Molecular Phenotype HIV Protease Inhibitors
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