Dynamic clustering threshold reduces conformer ensemble size while maintaining a biologically relevant ensemble

por Yongye, Austin B., Bender, Andreas, Martínez-Mayorga, Karina
Publicado 2010

A look back at a pilot of the citation typing ontology

por Guha, Rajarshi, Zdrazil, Barbara, Jeliazkova, Nina, Martinez-Mayorga, Karina
Publicado 2023

Chemoinformatic Analysis of GRAS (Generally Recognized as Safe) Flavor Chemicals and Natural Products

por Medina-Franco, José L., Martínez-Mayorga, Karina, Peppard, Terry L., Del Rio, Alberto
Publicado 2012

Improving reproducibility and reusability in the Journal of Cheminformatics

por Hoyt, Charles Tapley, Zdrazil, Barbara, Guha, Rajarshi, Jeliazkova, Nina, Martinez-Mayorga, Karina, Nittinger, Eva
Publicado 2023

Predictive Global Models of Cruzain Inhibitors with Large Chemical Coverage

por Rosas-Jimenez, Jose Guadalupe, Garcia-Revilla, Marco A., Madariaga-Mazon, Abraham, Martinez-Mayorga, Karina
Publicado 2021

Database fingerprint (DFP): an approach to represent molecular databases

por Fernández-de Gortari, Eli, García-Jacas, César R., Martinez-Mayorga, Karina, Medina-Franco, José L.
Publicado 2017

Structure-based identification of a potential non-catalytic binding site for rational drug design in the fructose 1,6-biphosphate aldolase from Giardia lamblia

por Méndez, Sara-Teresa, Castillo-Villanueva, Adriana, Martínez-Mayorga, Karina, Reyes-Vivas, Horacio, Oria-Hernández, Jesús
Publicado 2019

Rationality over fashion and hype in drug design

por Medina-Franco, José L., Martinez-Mayorga, Karina, Fernández-de Gortari, Eli, Kirchmair, Johannes, Bajorath, Jürgen
Publicado 2021

Activity-difference maps and consensus similarity measure characterize structure-activity relationships

por Medina-Franco, José L, Yongye, Austin B, Pérez-Villanueva, Jaime, Houghten, Richard A, Martínez-Mayorga, Karina
Publicado 2012

Identification of a Small Molecule That Selectively Inhibits Mouse PC2 over Mouse PC1/3: A Computational and Experimental Study

por Yongye, Austin B., Vivoli, Mirella, Lindberg, Iris, Appel, Jon R., Houghten, Richard A., Martinez-Mayorga, Karina
Publicado 2013

In Silico Exploration of the Trypanothione Reductase (TryR) of L. mexicana

por Barrera-Téllez, Francisco J., Prieto-Martínez, Fernando D., Hernández-Campos, Alicia, Martínez-Mayorga, Karina, Castillo-Bocanegra, Rafael
Publicado 2023

DiaNat-DB: a molecular database of antidiabetic compounds from medicinal plants

por Madariaga-Mazón, Abraham, Naveja, José J., Medina-Franco, José L., Noriega-Colima, Karla O., Martinez-Mayorga, Karina
Publicado 2021

Modifications in the piperazine ring of nucleozin affect anti-influenza activity

por Correa-Padilla, Erick, Hernández-Cano, Alejandro, Cuevas, Gabriel, Acevedo-Betancur, Yunuen, Esquivel-Guadarrama, Fernando, Martinez-Mayorga, Karina
Publicado 2023

Subtle structural differences of nucleotide analogs may impact SARS-CoV-2 RNA-dependent RNA polymerase and exoribonuclease activity

por Madariaga-Mazón, Abraham, Naveja, José J., Becerra, Arturo, Alberto Campillo-Balderas, José, Hernández-Morales, Ricardo, Jácome, Rodrigo, Lazcano, Antonio, Martinez-Mayorga, Karina
Publicado 2022

School of cheminformatics in Latin America

por Gonzalez-Ponce, Karla, Horta Andrade, Carolina, Hunter, Fiona, Kirchmair, Johannes, Martinez-Mayorga, Karina, Medina-Franco, José L., Rarey, Matthias, Tropsha, Alexander, Varnek, Alexandre, Zdrazil, Barbara
Publicado 2023

QuBiLS-MAS, open source multi-platform software for atom- and bond-based topological (2D) and chiral (2.5D) algebraic molecular descriptors computations

por Valdés-Martiní, José R., Marrero-Ponce, Yovani, García-Jacas, César R., Martinez-Mayorga, Karina, Barigye, Stephen J., Vaz d‘Almeida, Yasser Silveira, Pham-The, Hai, Pérez-Giménez, Facundo, Morell, Carlos A.
Publicado 2017

Union is strength: antiviral and anti-inflammatory drugs for COVID-19

por Naveja, Jose J., Madariaga-Mazón, Abraham, Flores-Murrieta, Francisco, Granados-Montiel, Julio, Maradiaga-Ceceña, Marco, Alaniz, Víctor Duarte, Maldonado-Rodriguez, Maricruz, García-Morales, Jazmín, Senosiain-Peláez, Juan Pablo, Martinez-Mayorga, Karina
Publicado 2021