AIMC Topic: HSP90 Heat-Shock Proteins

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Dual-Site Targeting by Peptide Inhibitors of the N-Terminal Domain of Hsp90: Mechanism and Design.

Journal of chemical information and modeling May 1, 2025
Heat shock protein 90 (Hsp90) is a pivotal molecular chaperone crucial in the maturation of client proteins, positioning it as a significant target for cancer therapy. However, the design of effective Hsp90 inhibitors presents substantial challenges ...
Protein Binding Protein Domains Binding Sites Molecular Docking Simulation Humans HSP90 Heat-Shock Proteins Drug Design Molecular Dynamics Simulation Adenosine Triphosphate Machine Learning Peptides
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From Genes to Metabolites: HSP90B1's Role in Alzheimer's Disease and Potential for Therapeutic Intervention.

Neuromolecular medicine Jan 6, 2025
Alzheimer's disease (AD) is a prototypical neurodegenerative disorder, predominantly affecting individuals in the presenile and elderly populations, with an etiology that remains elusive. This investigation aimed to elucidate the alterations in anoik...
Disease Models, Animal Mice, Inbred C57BL Male Mice Amyloid beta-Peptides Alzheimer Disease Cell Survival MicroRNAs Biomarkers Female Aged Animals Humans Machine Learning HSP90 Heat-Shock Proteins Gene Expression Regulation Mice, Transgenic Hippocampus
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From Static to Dynamic Structures: Improving Binding Affinity Prediction with Graph-Based Deep Learning.

Advanced science (Weinheim, Baden-Wurttemberg, Germany) Aug 29, 2024
Accurate prediction of protein-ligand binding affinities is an essential challenge in structure-based drug design. Despite recent advances in data-driven methods for affinity prediction, their accuracy is still limited, partially because they only ta...
HSP90 Heat-Shock Proteins Proteins Molecular Dynamics Simulation Ligands Thermodynamics Deep Learning Drug Design Protein Binding
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Molecular Investigation and Preliminary Validation of Candidate Genes Associated with Neurological Damage in Heat Stroke.

Molecular neurobiology Jan 31, 2024
Heat stroke (HS) is a severe medical condition characterized by a systemic inflammatory response that may precipitate multi-organ dysfunction, with a particular predilection for inducing profound central nervous system impairments. We aim to employ b...
Signal Transduction Databases, Genetic Gene Ontology HSP90 Heat-Shock Proteins Genetic Association Studies Computational Biology Gene Regulatory Networks Gene Expression Profiling Humans Heat Stroke Protein Interaction Maps Reproducibility of Results
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A D3R prospective evaluation of machine learning for protein-ligand scoring.

Journal of computer-aided molecular design Sep 3, 2016
We assess the performance of several machine learning-based scoring methods at protein-ligand pose prediction, virtual screening, and binding affinity prediction. The methods and the manner in which they were trained make them sufficiently diverse to...
Binding Sites HSP90 Heat-Shock Proteins Prospective Studies Proteins Machine Learning Humans Protein Binding Molecular Docking Simulation Algorithms Ligands Computational Biology
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