Search Results - "Martínez‐Mayorga, Karina"

Recognizing Pitfalls in Virtual Screening: A Critical Review by Scior, Thomas, Bender, Andreas, Tresadern, Gary, Medina-Franco, José L, Martínez-Mayorga, Karina, Langer, Thierry, Cuanalo-Contreras, Karina, Agrafiotis, Dimitris K

“…The aim of virtual screening (VS) is to identify bioactive compounds through computational means, by employing knowledge about the protein target…”
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Two protonation switches control rhodopsin activation in membranes by Mahalingam, Mohana, Martínez-Mayorga, Karina, Brown, Michael F, Vogel, Reiner

“…Activation of the G protein-coupled receptor (GPCR) rhodopsin is initiated by light-induced isomerization of the retinal ligand, which triggers 2 protonation…”
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In Silico Exploration of the Trypanothione Reductase (TryR) of L. mexicana by Barrera-Téllez, Francisco J., Prieto-Martínez, Fernando D., Hernández-Campos, Alicia, Martínez-Mayorga, Karina, Castillo-Bocanegra, Rafael

“…Human leishmaniasis is a neglected tropical disease which affects nearly 1.5 million people every year, with Mexico being an important endemic region. One of…”
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Retinal Ligand Mobility Explains Internal Hydration and Reconciles Active Rhodopsin Structures by Leioatts, Nicholas, Mertz, Blake, Martínez-Mayorga, Karina, Romo, Tod D, Pitman, Michael C, Feller, Scott E, Grossfield, Alan, Brown, Michael F

“…Rhodopsin, the mammalian dim-light receptor, is one of the best-characterized G-protein-coupled receptors, a pharmaceutically important class of membrane…”
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Characterization of Activity Landscapes Using 2D and 3D Similarity Methods: Consensus Activity Cliffs by Medina-Franco, Jose L, Martínez-Mayorga, Karina, Bender, Andreas, Marín, Ray M, Giulianotti, Marc A, Pinilla, Clemencia, Houghten, Richard A

“…Activity landscape characterization has been demonstrated to be a valuable tool in lead optimization, virtual screening, and computational modeling of active…”
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Quantum Topological Atomic Properties of 44K molecules by Meza-González, Brandon, Ramírez-Palma, David I., Carpio-Martínez, Pablo, Vázquez-Cuevas, David, Martínez-Mayorga, Karina, Cortés-Guzmán, Fernando

“…We present a data set of quantum topological properties of atoms of 44K randomly selected molecules from the GDB-9 data set. These atomic properties were…”
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To Bind or Not to Bind? A Comprehensive Characterization of TIR1 and Auxins Using Consensus In Silico Approaches by Prieto-Martínez, Fernando D., Mendoza-Cañas, Jennifer, Martínez-Mayorga, Karina

“…Auxins are chemical compounds of wide interest, mostly due to their role in plant metabolism and development. Synthetic auxins have been used as herbicides for…”
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Structure-based identification of a potential non-catalytic binding site for rational drug design in the fructose 1,6-biphosphate aldolase from Giardia lamblia by Méndez, Sara-Teresa, Castillo-Villanueva, Adriana, Martínez-Mayorga, Karina, Reyes-Vivas, Horacio, Oria-Hernández, Jesús

“…Giardia lamblia is the causal agent of giardiasis, one of the most prevalent parasitosis in the world. Even though effective pharmacotherapies against this…”
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Chemoinformatic analysis of GRAS (Generally Recognized as Safe) flavor chemicals and natural products by Medina-Franco, José L, Martínez-Mayorga, Karina, Peppard, Terry L, Del Rio, Alberto

“…Food materials designated as "Generally Recognized as Safe" (GRAS) are attracting the attention of researchers in their attempts to systematically identify…”
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Consensus Models of Activity Landscapes with Multiple Chemical, Conformer, and Property Representations by Yongye, Austin B, Byler, Kendall, Santos, Radleigh, Martínez-Mayorga, Karina, Maggiora, Gerald M, Medina-Franco, José L

“…We report consensus Structure–Activity Similarity (SAS) maps that address the dependence of activity landscapes on molecular representation. As a case study,…”
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Multitarget Structure–Activity Relationships Characterized by Activity-Difference Maps and Consensus Similarity Measure by Medina-Franco, José L, Yongye, Austin B, Pérez-Villanueva, Jaime, Houghten, Richard A, Martínez-Mayorga, Karina

“…Dual and triple activity-difference (DAD/TAD) maps are tools for the systematic characterization of structure–activity relationships (SAR) of compound data…”
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Molecular Recognition of the Thomsen-Friedenreich Antigen–Threonine Conjugate by Adhesion/Growth Regulatory Galectin-3: Nuclear Magnetic Resonance Studies and Molecular Dynamics Simulations by Yongye, Austin B, Calle, Luis, Ardá, Ana, Jiménez-Barbero, Jesús, André, Sabine, Gabius, Hans-Joachim, Martínez-Mayorga, Karina, Cudic, Mare

“…Nuclear magnetic resonance (NMR) spectroscopy and molecular modeling methods have been strategically combined to elucidate the molecular recognition features…”
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Retinal Counterion Switch Mechanism in Vision Evaluated by Molecular Simulations by Martínez-Mayorga, Karina, Pitman, Michael C, Grossfield, Alan, Feller, Scott E, Brown, Michael F

“…Photoisomerization of the retinylidene chromophore of rhodopsin is the starting point in the vision cascade. A counterion switch mechanism that stabilizes the…”
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Prediction of the experimental regioselectivity of C 60 fullerene bis‐adducts by Chaker, Leila, Yongye, Austin B., Nefzi, Adel, Martínez‐Mayorga, Karina

“…Regiochemical control of multiple additions to the fullerene core of C 60 is attractive and feasible but not fully understood. Specifically, the second…”
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Characterization of a comprehensive flavor database by Martínez-Mayorga, Karina, Peppard, Terry L., Yongye, Austin B., Santos, Radleigh, Giulianotti, Marc, Medina-Franco, Jose L.

“…Flavor perception involves, among a number of physiological and psychological processes, the recognition of chemicals by olfactory and taste receptors. The…”
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Synthesis of bisindolyl diphenylene from its ketone derivatives by infrared irradiation supported on a natural clay by Luna Mora, Ricardo Alfredo, Barrera-Téllez, Francisco, Martínez-Mayorga, Karina, Rosas-Jiménez, José Guadalupe, Martínez-Zaldívar, Alejandro, Hipólito-Nájera, Adrián Ricardo, Pérez-Flores, Javier, Ríos-Guerra, Hulme

“…We examined the near-infrared (NIR) light-induced assembly efficiency to obtain light-sensitive 3,3′-(9H-fluorene-9,9-diyl)bis(1H-indole) derivatives using…”
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Retinal dynamics underlie its switch from inverse agonist to agonist during rhodopsin activation by Brown, Michael F, Struts, Andrey V, Salgado, Gilmar F J, Martínez-Mayorga, Karina

“…X-ray and magnetic resonance approaches, though central to studies of G protein-coupled receptor (GPCR)-mediated signaling, cannot address GPCR protein…”
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Furin inhibitors: Importance of the positive formal charge and beyond by López-Vallejo, Fabian, Martínez-Mayorga, Karina

“…Furin is the prototype member of the proprotein convertases superfamily. Proprotein convertases are associated with hormonal response, neural degeneration,…”
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Inhibition of prohormone convertases PC1/3 and PC2 by 2,5-dideoxystreptamine derivatives by Vivoli, Mirella, Caulfield, Thomas R, Martínez-Mayorga, Karina, Johnson, Alan T, Jiao, Guan-Sheng, Lindberg, Iris

“…The prohormone convertases PC1/3 and PC2 are eukaryotic serine proteases involved in the proteolytic maturation of peptide hormone precursors and are…”
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Integrating virtual screening and combinatorial chemistry for accelerated drug discovery by López-Vallejo, Fabian, Caulfield, Thomas, Martínez-Mayorga, Karina, Giulianotti, Marc A, Nefzi, Adel, Houghten, Richard A, Medina-Franco, Jose L

“…Virtual screening is increasingly being used in drug discovery programs with a growing number of successful applications. Experimental methodologies developed…”
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