AIMC Topic: Antiviral Agents

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A Comparative Study of Deep Learning and Classical Modeling Approaches for Protein-Ligand Binding Pose and Affinity Prediction in Coronavirus Main Proteases.

Journal of chemical information and modeling Dec 22, 2025
The accurate prediction of protein-ligand binding poses and affinities is central to structure-based drug design. In this study, we first benchmarked three distinct pose generation strategies for data sets from the ASAP Antiviral Challenge 2025: mole...
Humans SARS-CoV-2 Protein Binding Ligands Protein Conformation Middle East Respiratory Syndrome Coronavirus Molecular Docking Simulation Deep Learning Antiviral Agents Binding Sites Coronavirus 3C Proteases
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Discovery of Tetrahydroisoquinoline-Based SARS-CoV-2 Helicase Inhibitors with Iterative, Deep Learning-Enhanced Virtual Screening.

Journal of chemical information and modeling Dec 16, 2025
In this study, we pursued a structure-based drug discovery campaign targeting the SARS-CoV-2 helicase through three rounds of virtual screening (VS) enhanced with Artificial Intelligence (AI). The third round incorporated a deep neural network (DNN) ...
Tetrahydroisoquinolines Drug Evaluation, Preclinical COVID-19 Drug Treatment Enzyme Inhibitors Humans SARS-CoV-2 Molecular Docking Simulation Antiviral Agents Molecular Dynamics Simulation Drug Discovery Deep Learning
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Descriptor-First Approach for ADMET Prediction in the PolarisHub Antiviral Challenge.

Journal of chemical information and modeling Dec 11, 2025
The prediction of absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties remains a central bottleneck in small-molecule discovery. We present the third-place solution from the PolarisHub Antiviral Competition, covering five ...
Humans Small Molecule Libraries Drug Discovery Mice Antiviral Agents Machine Learning Microsomes, Liver Animals Solubility
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Fingerprint-Based Machine Learning for SARS-CoV-2 and MERS-CoV Inhibition: Highlighting the Potential of Bayesian Neural Networks.

Journal of chemical information and modeling Dec 10, 2025
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and Middle East respiratory syndrome coronavirus (MERS-CoV) are two important targets in current drug discovery, mainly due to the COVID-19 pandemic and the MERS-CoV outbreaks in recent yea...
Middle East Respiratory Syndrome Coronavirus Protease Inhibitors Coronavirus 3C Proteases Drug Discovery Antiviral Agents Bayes Theorem Machine Learning SARS-CoV-2 Humans Neural Networks, Computer
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AI-driven discovery of antiretroviral drug bictegravir and etravirine as inhibitors against monkeypox and related poxviruses.

Communications biology Dec 2, 2025
Monkeypox virus (MPXV) caused the 2022-2023 global mpox and the concurrent outbreaks in Africa, disproportionately affecting immunocompromised individuals such as people living with HIV. With no approved treatment available, we developed a robust art...
Humans Artificial Intelligence Animals Pyridones Mpox, Monkeypox Drug Discovery Heterocyclic Compounds, 4 or More Rings Pyrimidines Heterocyclic Compounds, 3-Ring Antiviral Agents Nitriles Monkeypox virus Amides Pyridazines Piperazines Poxviridae Anti-Retroviral Agents
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Deep Learning vs Classical Methods in Potency and ADME Prediction: Insights from a Computational Blind Challenge.

Journal of chemical information and modeling Dec 1, 2025
Reliable prediction of compound potency and the ADME profile is crucial in drug discovery. With the recent surge of AI and deep learning frameworks, it remains unclear whether these modern techniques offer statistically significant improvement over t...
Antiviral Agents COVID-19 Drug Treatment SARS-CoV-2 Drug Discovery Deep Learning Humans
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AI-designed PNA-peptide chimera overcomes suboptimal binding for dual inhibition of viral RdRp.

European journal of medicinal chemistry Nov 16, 2025
The chimera combining the peptide nucleic acids (PNAs) and peptides represent a promising bifunctional strategy by concurrently binding with protein catalytic pocket and its associated RNA template, effectively disrupting protein's function. Conventi...
Humans Artificial Intelligence SARS-CoV-2 Protein Binding Peptide Nucleic Acids Thermodynamics RNA-Dependent RNA Polymerase Peptides Drug Design Antiviral Agents
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TEMPL: A Template-Based Protein-Ligand Pose Prediction Baseline.

Journal of chemical information and modeling Oct 14, 2025
Pose prediction of ligands to proteins remains a central challenge of structure-based drug design. Although data leakage and generalizability concerns remain, data-driven methods for pose prediction (i.e., based on deep learning and diffusion) now ro...
Proteins Ligands Protein Conformation Deep Learning Antiviral Agents Protein Binding Algorithms SARS-CoV-2 Humans Molecular Docking Simulation Drug Design
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VCTatDot and VCTatMLP: novel deep learning models with triadic attention embeddings for synergistic drug combination prediction.

Scientific reports Oct 8, 2025
Computational drug repurposing is vital in drug discovery research because it significantly reduces both the cost and time involved in the drug development process. Additionally, combination therapy-using more than one drug for treatment-can enhance ...
Drug Synergism Drug Therapy, Combination Ribavirin Antiviral Agents Drug Combinations Drug Repositioning Herpesvirus 1, Human Algorithms Humans Acyclovir Deep Learning
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Analytical and machine learning approaches identify a sea star steroid with promising activity for COVID-19 therapeutic development.

Scientific reports Oct 7, 2025
The pressing demand for safe and efficient COVID-19 treatments has intensified interest in Natural products, especially those derived from marine organisms. In this study, a bioactive steroidal compound, 5α-cholesta-9(11)-en-3β,20β-diol, was successf...
Molecular Docking Simulation Antiviral Agents COVID-19 Drug Treatment SARS-CoV-2 Starfish Humans Animals Machine Learning Steroids COVID-19
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