AIMC Topic: Molecular Docking Simulation

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Exploring the potential of FDA approved anti-diabetic drugs for repurposing against COVID-19: a core combination of multiple computational strategies and integrated artificial intelligence.

Journal of biomolecular structure & dynamics Jul 16, 2023
The latest variant of coronavirus is omicron. The World Health Organization (WHO) designated variation 'B.1.1.529' named omicron as a variant of concern (VOC) on 26 November 2021. By September 2020, it will have infected over 16 million patients and ...
Drug Approval United States Food and Drug Administration COVID-19 Drug Treatment Quantitative Structure-Activity Relationship SARS-CoV-2 Molecular Docking Simulation Antiviral Agents United States Hypoglycemic Agents Drug Repositioning Humans Artificial Intelligence COVID-19
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De novo generation of dual-target ligands for the treatment of SARS-CoV-2 using deep learning, virtual screening, and molecular dynamic simulations.

Journal of biomolecular structure & dynamics Jul 14, 2023
De novo generation of molecules with the necessary features offers a promising opportunity for artificial intelligence, such as deep generative approaches. However, creating novel compounds having biological activities toward two distinct targets con...
Humans Artificial Intelligence Deep Learning Molecular Dynamics Simulation Ligands COVID-19 SARS-CoV-2 Molecular Docking Simulation
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A deep learning-based drug repurposing screening and validation for anti-SARS-CoV-2 compounds by targeting the cell entry mechanism.

Biochemical and biophysical research communications Jul 12, 2023
The recent outbreak of Corona Virus Disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has been a severe threat to the global public health and economy, however, effective drugs to treat COVID-19 are still ...
Molecular Docking Simulation Deep Learning Antiviral Agents Humans COVID-19 SARS-CoV-2 Drug Repositioning Virus Internalization
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Interaction of systemic drugs causing ocular toxicity with organic cation transporter: an artificial intelligence prediction.

Journal of biomolecular structure & dynamics Jun 20, 2023
Chronic disease patients (cancer, arthritis, cardiovascular diseases) undergo long-term systemic drug treatment. Membrane transporters in ocular barriers could falsely recognize these drugs and allow their trafficking into the eye from systemic circu...
Protein Binding Molecular Dynamics Simulation Ligands Binding Sites Organic Cation Transport Proteins Organic Cation Transporter 1 Artificial Intelligence Machine Learning Molecular Docking Simulation Humans
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Topology-Based and Conformation-Based Decoys Database: An Unbiased Online Database for Training and Benchmarking Machine-Learning Scoring Functions.

Journal of medicinal chemistry Jun 14, 2023
Machine-learning-based scoring functions (MLSFs) have gained attention for their potential to improve accuracy in binding affinity prediction and structure-based virtual screening (SBVS) compared to classical SFs. Developing accurate MLSFs for SBVS r...
Protein Binding Ligands Molecular Conformation Machine Learning Databases, Factual Molecular Docking Simulation
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Peptides of a Feather: How Computation Is Taking Peptide Therapeutics under Its Wing.

Genes May 29, 2023
Leveraging computation in the development of peptide therapeutics has garnered increasing recognition as a valuable tool to generate novel therapeutics for disease-related targets. To this end, computation has transformed the field of peptide design ...
Feathers Peptides Artificial Intelligence Molecular Docking Simulation Animals Proteins
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Machine learning-based drug design for identification of thymidylate kinase inhibitors as a potential anti-Mycobacterium tuberculosis.

Journal of biomolecular structure & dynamics May 26, 2023
The rise of antibiotic-resistant Mycobacterium tuberculosis (Mtb) has reduced the availability of medications for tuberculosis therapy, resulting in increased morbidity and mortality globally. Tuberculosis spreads from the lungs to other parts of the...
Molecular Dynamics Simulation Humans Protein Binding Mycobacterium tuberculosis Algorithms Antitubercular Agents Nucleoside-Phosphate Kinase Machine Learning Protein Kinase Inhibitors Molecular Docking Simulation Drug Design
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Machine learning and classical MD simulation to identify inhibitors against the P37 envelope protein of monkeypox virus.

Journal of biomolecular structure & dynamics May 23, 2023
Monkeypox virus (MPXV) outbreak is a serious public health concern that requires international attention. P37 of MPXV plays a pivotal role in DNA replication and acts as one of the promising targets for antiviral drug design. In this study, we intent...
Binding Sites Viral Envelope Proteins Monkeypox virus Hydrophobic and Hydrophilic Interactions Hydrogen Bonding Antiviral Agents Machine Learning Protein Binding Molecular Docking Simulation Molecular Dynamics Simulation
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Discovery of novel PARP-1 inhibitors using tandem studies: integrated docking, e-pharmacophore, deep learning based de novo and molecular dynamics simulation approach.

Journal of biomolecular structure & dynamics May 22, 2023
Cancer accounts for the majority of deaths worldwide, and the increasing incidence of breast cancer is a matter of grave concern. Poly (ADP-ribose) polymerase-1 (PARP-1) has emerged as an attractive target for the treatment of breast cancer as it has...
Humans Artificial Intelligence Female Breast Neoplasms Molecular Docking Simulation Deep Learning Protein Binding Molecular Dynamics Simulation Poly (ADP-Ribose) Polymerase-1 Ligands Poly(ADP-ribose) Polymerase Inhibitors Pharmacophore
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Predicting Protein-Peptide Interactions: Benchmarking Deep Learning Techniques and a Comparison with Focused Docking.

Journal of chemical information and modeling May 11, 2023
The accurate prediction of protein structures achieved by deep learning (DL) methods is a significant milestone and has deeply impacted structural biology. Shortly after its release, AlphaFold2 has been evaluated for predicting protein-peptide intera...
Protein Conformation Software Deep Learning Peptides Protein Binding Molecular Docking Simulation Proteins
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