AIMC Topic: Tetrahydrofolate Dehydrogenase

Clear Filters Showing 1 to 4 of 4 articles

Machine Learning Quantum Mechanical/Molecular Mechanical Potentials: Evaluating Transferability in Dihydrofolate Reductase-Catalyzed Reactions.

Journal of chemical theory and computation Jan 15, 2025
Integrating machine learning potentials (MLPs) with quantum mechanical/molecular mechanical (QM/MM) free energy simulations has emerged as a powerful approach for studying enzymatic catalysis. However, its practical application has been hindered by t...
Machine Learning Molecular Dynamics Simulation Thermodynamics Tetrahydrofolate Dehydrogenase Quantum Theory Biocatalysis
View on PubMed DOI

MANORAA: A machine learning platform to guide protein-ligand design by anchors and influential distances.

Structure (London, England : 1993) Oct 5, 2021
The MANORAA platform uses structure-based approaches to provide information on drug design originally derived from mapping tens of thousands of amino acids on a grid. In-depth analyses of the pockets, frequently occurring atoms, influential distances...
Machine Learning Pandemics Humans Drug Design Protein Binding COVID-19 SARS-CoV-2 Trimethoprim Models, Molecular Tetrahydrofolate Dehydrogenase Protein Domains Ligands Crystallography, X-Ray Proteins Databases, Protein Computational Biology
View on PubMed DOI

Deep-learning based repurposing of FDA-approved drugs against dihydrofolate reductase and molecular dynamics study.

Journal of biomolecular structure & dynamics Apr 21, 2021
causes the fatal fungal bloodstream infection in humans called Candidiasis. Most of the species are resistant to the antifungals used to treat them. Drug-resistant poses very serious public health issues. To overcome this, the development of effec...
Folic Acid Antagonists Aminopyridines Tetrahydrofolate Dehydrogenase Benzodioxoles Drug Approval Rifampin Lactams, Macrocyclic Molecular Docking Simulation Deep Learning Molecular Dynamics Simulation United States Sulfonamides Candida albicans United States Food and Drug Administration Proline Candidiasis Antifungal Agents Humans Cyclopropanes Drug Repositioning
View on PubMed DOI

Application of molecular docking and PSO-SVR intelligent approaches in antimalarial activity prediction of enantiomeric cycloguanil analogues.

SAR and QSAR in environmental research Nov 1, 2018
A series of antifolate compounds, i.e. 1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine, or cycloguanil analogues, have shown effective inhibiting properties against Plasmodium falciparum dihydrofolate reductase (PfDHFR). In this work, the ...
Tetrahydrofolate Dehydrogenase Enzyme Inhibitors Proguanil Quantitative Structure-Activity Relationship Antimalarials Substrate Specificity Stereoisomerism Triazines Plasmodium falciparum Molecular Docking Simulation Folic Acid Antagonists Algorithms Molecular Structure Machine Learning Protein Binding Reproducibility of Results
View on PubMed DOI
Popular Topics
Recent Journals