Molecular Docking Simulation

Small Molecule Inhibitors of Topoisomerase I Identified by Machine Learning and In Vitro Assays.

International journal of molecular sciences Nov 15, 2024

Tuberculosis (TB) caused by is a leading infectious cause of death globally. The treatment of patients becomes much more difficult for the increasingly common multi-drug resistant TB. Topoisomerase I is essential for the viability of and has been v...

Humans Topoisomerase I Inhibitors Machine Learning High-Throughput Screening Assays Binding Sites Small Molecule Libraries DNA Topoisomerases, Type I Molecular Docking Simulation Antitubercular Agents Mycobacterium tuberculosis

View on PubMed DOI

Target Fisher: A Consensus Structure-Based Target Prediction Tool, and its Application in the Discovery of Selective MAO-B Inhibitors.

Chemistry (Weinheim an der Bergstrasse, Germany) Nov 14, 2024

In this work we introduce Target Fisher, a consensus structure-based target prediction tool that integrates molecular docking and machine learning with the aim to aid in the identification of potential biological targets and the optimization of the u...

Humans Machine Learning Molecular Docking Simulation Drug Discovery Biological Products Monoamine Oxidase Monoamine Oxidase Inhibitors

View on PubMed DOI

Estimating AChE inhibitors from MCE database by machine learning and atomistic calculations.

Journal of molecular graphics & modelling Nov 14, 2024

Acetylcholinesterase (AChE) is one of the most successful targets for the treatment of Alzheimer's disease (AD). Inhibition of AChE can result in preventing AD. In this context, the machine-learning (ML) model, molecular docking, and molecular dynami...

Humans Machine Learning Molecular Docking Simulation Binding Sites Acetylcholinesterase Protein Binding Cholinesterase Inhibitors Databases, Chemical Molecular Dynamics Simulation Ligands

View on PubMed DOI

Discovery of key molecular signatures for diagnosis and therapies of glioblastoma by combining supervised and unsupervised learning approaches.

Scientific reports Nov 11, 2024

Glioblastoma (GBM) is the most malignant brain cancer and one of the leading causes of cancer-related death globally. So, identifying potential molecular signatures and associated drug molecules are crucial for diagnosis and therapies of GBM. This st...

Unsupervised Machine Learning Glioblastoma Supervised Machine Learning Gene Regulatory Networks Gene Expression Regulation, Neoplastic DNA Methylation Humans Biomarkers, Tumor Gene Expression Profiling Brain Neoplasms Transcriptome Molecular Docking Simulation

View on PubMed DOI

Small molecule inhibitors of IL-1R1/IL-1β interaction identified via transfer machine learning QSAR modelling.

International journal of biological macromolecules Nov 7, 2024

The human interleukin-1 receptor I (IL-1R1) is a cytokine receptor recognized by interleukin 1β (IL-1β), among other cytokines. Over activation of IL-1R1 has been implicated in various inflammatory conditions. This research aims to identify small-mol...

Quantitative Structure-Activity Relationship Small Molecule Libraries Receptors, Interleukin-1 Type I Humans Machine Learning Molecular Docking Simulation Protein Binding Interleukin-1beta Molecular Dynamics Simulation

View on PubMed DOI

Screening for Potential Antiviral Compounds from Cyanobacterial Secondary Metabolites Using Machine Learning.

Marine drugs Nov 5, 2024

The secondary metabolites of seawater and freshwater blue-green algae are a rich natural product pool containing diverse compounds with various functions, including antiviral compounds; however, high-efficiency methods to screen such compounds are la...

Biological Products Cyanobacteria Humans Drug Evaluation, Preclinical Molecular Docking Simulation Machine Learning HIV-1 Antiviral Agents

View on PubMed DOI

Identification and validation of interferon-stimulated gene 15 as a biomarker for dermatomyositis by integrated bioinformatics analysis and machine learning.

Frontiers in immunology Nov 4, 2024

BACKGROUND: Dermatomyositis (DM) is an autoimmune disease that primarily affects the skin and muscles. It can lead to increased mortality, particularly when patients develop associated malignancies or experience fatal complications such as pulmonary ...

Ubiquitins Case-Control Studies Dermatomyositis ROC Curve Computational Biology Humans Biomarkers Gene Expression Regulation Gene Regulatory Networks Biopsy Molecular Docking Simulation Machine Learning Molecular Targeted Therapy Skin Gene Expression Profiling Cytokines

View on PubMed DOI

Screening of BindingDB database ligands against EGFR, HER2, Estrogen, Progesterone and NF-κB receptors based on machine learning and molecular docking.

Computers in biology and medicine Oct 25, 2024

Breast cancer, the second most prevalent cancer among women worldwide, necessitates the exploration of novel therapeutic approaches. To target the four subgroups of breast cancer "hormone receptor-positive and HER2-negative, hormone receptor-positive...

Breast Neoplasms Humans ErbB Receptors Molecular Docking Simulation Receptors, Estrogen Machine Learning Databases, Protein Receptors, Progesterone Female NF-kappa B Ligands Receptor, ErbB-2

View on PubMed DOI

Pre-training strategy for antiviral drug screening with low-data graph neural network: A case study in HIV-1 K103N reverse transcriptase.

Journal of computational chemistry Oct 22, 2024

Graph neural networks (GNN) offer an alternative approach to boost the screening effectiveness in drug discovery. However, their efficacy is often hindered by limited datasets. To address this limitation, we introduced a robust GNN training framework...

Drug Evaluation, Preclinical Molecular Docking Simulation Humans HIV-1 Anti-HIV Agents Neural Networks, Computer Reverse Transcriptase Inhibitors Molecular Dynamics Simulation Machine Learning HIV Reverse Transcriptase

View on PubMed DOI

Tackling APOE's structural challenges via in silico modeling in the era of neural networks: Can AlphaFold II help circumvent the problem of lacking full-length protein structure?

Archives of biochemistry and biophysics Oct 22, 2024

The APOE gene, encoding apolipoprotein E, is a predictor of longevity and age-related diseases. Despite numerous genetic studies, the data on molecular mechanisms by which apolipoprotein E affects the human phenotype remain incomplete due to the stru...

Humans Neural Networks, Computer Molecular Docking Simulation Molecular Dynamics Simulation Protein Conformation Apolipoproteins E

View on PubMed DOI

AI Medical Compendium Topic

Explore the latest research on artificial intelligence and machine learning in medicine.

Small Molecule Inhibitors of Topoisomerase I Identified by Machine Learning and In Vitro Assays.

Target Fisher: A Consensus Structure-Based Target Prediction Tool, and its Application in the Discovery of Selective MAO-B Inhibitors.

Estimating AChE inhibitors from MCE database by machine learning and atomistic calculations.

Discovery of key molecular signatures for diagnosis and therapies of glioblastoma by combining supervised and unsupervised learning approaches.

Small molecule inhibitors of IL-1R1/IL-1β interaction identified via transfer machine learning QSAR modelling.

Screening for Potential Antiviral Compounds from Cyanobacterial Secondary Metabolites Using Machine Learning.

Identification and validation of interferon-stimulated gene 15 as a biomarker for dermatomyositis by integrated bioinformatics analysis and machine learning.

Screening of BindingDB database ligands against EGFR, HER2, Estrogen, Progesterone and NF-κB receptors based on machine learning and molecular docking.

Pre-training strategy for antiviral drug screening with low-data graph neural network: A case study in HIV-1 K103N reverse transcriptase.

Tackling APOE's structural challenges via in silico modeling in the era of neural networks: Can AlphaFold II help circumvent the problem of lacking full-length protein structure?

Popular Topics

Recent Journals