AIMC Topic: Enzyme Inhibitors

Clear Filters Showing 21 to 30 of 96 articles

Explainable AI-driven prediction of APE1 inhibitors: enhancing cancer therapy with machine learning models and feature importance analysis.

Molecular diversity Feb 21, 2025
The viability of cells and the integrity of the genome depend on the detection and repair of damaged DNA through intricate mechanisms. Cancer treatment employs chemotherapy or radiation therapy to eliminate neoplastic cells by causing substantial dam...
DNA-(Apurinic or Apyrimidinic Site) Lyase Bayes Theorem Enzyme Inhibitors Humans Machine Learning Artificial Intelligence Neoplasms Antineoplastic Agents
View on PubMed DOI

Graph and Multi-Level Sequence Fusion Learning for Predicting the Molecular Activity of BACE-1 Inhibitors.

International journal of molecular sciences Feb 16, 2025
The development of BACE-1 (β-site amyloid precursor protein cleaving enzyme 1) inhibitors is a crucial focus in exploring early treatments for Alzheimer's disease (AD). Recently, graph neural networks (GNNs) have demonstrated significant advantages i...
Humans Neural Networks, Computer Enzyme Inhibitors Machine Learning Amyloid Precursor Protein Secretases Alzheimer Disease Aspartic Acid Endopeptidases
View on PubMed DOI

Study on SHP2 Conformational Transition and Structural Characterization of Its High-Potency Allosteric Inhibitors by Molecular Dynamics Simulations Combined with Machine Learning.

Molecules (Basel, Switzerland) Dec 24, 2024
The src-homology 2 domain-containing phosphatase 2 (SHP2) is a human cytoplasmic protein tyrosine phosphatase that plays a crucial role in cellular signal transduction. Aberrant activation and mutations of SHP2 are associated with tumor growth and im...
Protein Tyrosine Phosphatase, Non-Receptor Type 11 Protein Conformation Allosteric Regulation Humans Machine Learning Protein Binding Molecular Dynamics Simulation Enzyme Inhibitors
View on PubMed DOI

Enhanced prediction of beta-secretase inhibitory compounds with mol2vec technique and machine learning algorithms.

SAR and QSAR in environmental research Dec 20, 2024
A comprehensive computational strategy that combined QSAR modelling, molecular docking, and ADMET analysis was used to discover potential inhibitors for β-secretase 1 (BACE-1). A dataset of 1,138 compounds with established BACE-1 inhibitory activitie...
Molecular Docking Simulation Molecular Dynamics Simulation Enzyme Inhibitors Amyloid Precursor Protein Secretases Quantitative Structure-Activity Relationship Machine Learning Algorithms
View on PubMed DOI

Integrated machine learning and physics-based methods assisted de novo design of Fatty Acyl-CoA synthase inhibitors.

Expert opinion on drug discovery Nov 25, 2024
BACKGROUND: Tuberculosis is an infectious disease that has become endemic worldwide. The causative bacteria (Mtb) is targeted via several exciting drug targets. One newly discovered target is the Fatty Acyl-CoA synthase, which plays a significant ro...
Humans Machine Learning Algorithms Molecular Docking Simulation Drug Design Coenzyme A Ligases Tuberculosis Mycobacterium tuberculosis Enzyme Inhibitors Antitubercular Agents Lipid Metabolism
View on PubMed DOI

Machine learning models to identify lead compound and substitution optimization to have derived energetics and conformational stability through docking and MD simulations for sphingosine kinase 1.

Molecular diversity Oct 17, 2024
Sphingosine kinases (SphKs) are a group of important enzymes that circulate at low micromolar concentrations in mammals and have received considerable attention due to the roles they play in a broad array of biological processes including apoptosis, ...
Humans Machine Learning Hydrogen Bonding Thermodynamics Phosphotransferases (Alcohol Group Acceptor) Molecular Docking Simulation Molecular Dynamics Simulation Enzyme Inhibitors
View on PubMed DOI

Integration of 3D-QSAR, molecular docking, and machine learning techniques for rational design of nicotinamide-based SIRT2 inhibitors.

Computational biology and chemistry Oct 10, 2024
Selective inhibitors of sirtuin-2 (SIRT2) are increasingly recognized as potential therapeutics for cancer and neurodegenerative diseases. Derivatives of 5-((3-amidobenzyl)oxy)nicotinamides have been identified as some of the most potent and selectiv...
Molecular Docking Simulation Drug Design Molecular Structure Humans Machine Learning Niacinamide Enzyme Inhibitors Sirtuin 2 Quantitative Structure-Activity Relationship
View on PubMed DOI

Recursive dynamics of GspE through machine learning enabled identification of inhibitors.

Computational biology and chemistry Sep 28, 2024
Type II secretion System has been increasingly recognized as a key driver of virulence in many pathogenic bacteria including Achromobacter xylosoxidans. ATPase GspE is the powerhouse of the T2SS. It powers the entire secretion process by binding with...
Molecular Dynamics Simulation Enzyme Inhibitors Machine Learning Microbial Sensitivity Tests Adenosine Triphosphatases Anti-Bacterial Agents Molecular Structure Molecular Docking Simulation
View on PubMed DOI

Development of a machine learning-based target-specific scoring function for structure-based binding affinity prediction for human dihydroorotate dehydrogenase inhibitors.

Journal of computational chemistry Sep 26, 2024
Human dihydroorotate dehydrogenase (hDHODH) is a flavin mononucleotide-dependent enzyme that can limit de novo pyrimidine synthesis, making it a therapeutic target for diseases such as autoimmune disorders and cancer. In this study, using the docking...
Protein Binding Binding Sites Ligands Molecular Structure Humans Dihydroorotate Dehydrogenase Enzyme Inhibitors Molecular Dynamics Simulation Oxidoreductases Acting on CH-CH Group Donors Machine Learning Molecular Docking Simulation
View on PubMed DOI

Novel molecular inhibitor design for Plasmodium falciparum Lactate dehydrogenase enzyme using machine learning generated library of diverse compounds.

Molecular diversity Aug 20, 2024
Generative machine learning models offer a novel strategy for chemogenomics and de novo drug design, allowing researchers to streamline their exploration of the chemical space and concentrate on specific regions of interest. In cases with limited inh...
L-Lactate Dehydrogenase Small Molecule Libraries Plasmodium falciparum Machine Learning Antimalarials Drug Design Enzyme Inhibitors
View on PubMed DOI
Popular Topics
Recent Journals