AIMC Topic: Antiviral Agents
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Discovery of TRPV4-Targeting Small Molecules with Anti-Influenza Effects Through Machine Learning and Experimental Validation.
International journal of molecular sciences
Feb 6, 2025
Transient receptor potential vanilloid 4 (TRPV4) is a calcium-permeable cation channel critical for maintaining intracellular Ca homeostasis and is essential in regulating immune responses, metabolic processes, and signal transduction. Recent studies...
Rational design and synthesis of pyrazole derivatives as potential SARS-CoV-2 M inhibitors: An integrated approach merging combinatorial chemistry, molecular docking, and deep learning.
Bioorganic & medicinal chemistry
Feb 3, 2025
The global impact of SARS-CoV-2 has highlighted the urgent need for novel antiviral therapies. This study integrates combinatorial chemistry, molecular docking, and deep learning to design, evaluate and synthesize new pyrazole derivatives as potentia...
Antiviral therapy can effectively suppress irAEs in HBV positive hepatocellular carcinoma treated with ICIs: validation based on multi machine learning.
Frontiers in immunology
Jan 27, 2025
BACKGROUND: Immune checkpoint inhibitors have proven efficacy against hepatitis B-virus positive hepatocellular. However, Immunotherapy-related adverse reactions are still a major challenge faced by tumor immunotherapy, so it is urgent to establish n...
Applications of Machine Learning Approaches for the Discovery of SARS-CoV-2 PLpro Inhibitors.
Journal of chemical information and modeling
Jan 16, 2025
The global impact of SARS-CoV-2 highlights the need for treatments beyond vaccination, given the limited availability of effective medications. While Pfizer introduced , an FDA-approved antiviral targeting the SARS-CoV-2 main protease (Mpro), this st...
AVP-GPT2: A Transformer-Powered Platform for De Novo Generation, Screening, and Explanation of Antiviral Peptides.
Viruses
Dec 25, 2024
Human respiratory syncytial virus (RSV) remains a significant global health threat, particularly for vulnerable populations. Despite extensive research, effective antiviral therapies are still limited. To address this urgent need, we present AVP-GPT2...
F-CPI: A Multimodal Deep Learning Approach for Predicting Compound Bioactivity Changes Induced by Fluorine Substitution.
Journal of medicinal chemistry
Dec 20, 2024
Fluorine (F) substitution is a common method of drug discovery and development. However, there are no accurate approaches available for predicting the bioactivity changes after F-substitution, as the effect of substitution on the interactions between...
A Machine Learning Model to Predict De Novo Hepatocellular Carcinoma Beyond Year 5 of Antiviral Therapy in Patients With Chronic Hepatitis B.
Liver international : official journal of the International Association for the Study of the Liver
Dec 18, 2024
BACKGROUND AND AIMS: This study aims to develop and validate a machine learning (ML) model predicting hepatocellular carcinoma (HCC) in chronic hepatitis B (CHB) patients after the first 5 years of entecavir (ETV) or tenofovir (TFV) therapy.
Rapid Deployment of Antiviral Drugs Using Single-Virus Tracking and Machine Learning.
ACS nano
Dec 18, 2024
The outbreak of emerging acute viral diseases urgently requires the acceleration of specialized antiviral drug development, thus widely adopting phenotypic screening as a strategy for drug repurposing in antiviral research. However, traditional pheno...
Generative Adversarial Network-Based Augmentation With Noval 2-Step Authentication for Anti-Coronavirus Peptide Prediction.
IEEE/ACM transactions on computational biology and bioinformatics
Dec 10, 2024
The virus poses a longstanding and enduring danger to various forms of life. Despite the ongoing endeavors to combat viral diseases, there exists a necessity to explore and develop novel therapeutic options. Antiviral peptides are bioactive molecules...
Generative adversarial network (GAN) model-based design of potent SARS-CoV-2 M inhibitors using the electron density of ligands and 3D binding pockets: insights from molecular docking, dynamics simulation, and MM-GBSA analysis.
Molecular diversity
Nov 30, 2024
Deep learning-based generative adversarial network (GAN) frameworks have recently been developed to expedite the drug discovery process. These models generate novel molecules from scratch and validate them through molecular docking simulation to iden...
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