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Antifolates are competitive inhibitors of dihydrofolate reductase (DHFR), a conserved enzyme that is central to metabolism and widely targeted in pathogenic diseases, cancer and autoimmune disorders. Although most clinically used antifolates are known to be target specific, some display a fair degree of cross‐reactivity with DHFRs from other species. A method that enables identification of determinants...
Background Aligning similar molecular structures is an important step in the process of bio-molecular structure and function analysis. Molecular surfaces are simple representations of molecular structure that are easily constructed from various forms of molecular data such as 3D atomic coordinates (PDB) and Electron Microscopy (EM) data. Methods We present a Multi-Scale Morse-Smale Molecular-Surface...
Use of methotrexate (MTX), a widely used anti-cancer drug which targets primarily dihydrofolate reductase (DHFR) in the folate pathway is being limited by the emergence of resistance. Despite a large number of studies, a quantitative understanding of target pathway dynamics in resistant cancers is majorly lacking. In this work, we integrated gene expression data from different MTX-resistant cancer...
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