AI in drug development: a multidisciplinary perspective

por Gallego, Víctor, Naveiro, Roi, Roca, Carlos, Ríos Insua, David, Campillo, Nuria E.
Publicado 2021

Naphthoquinone as a New Chemical Scaffold for Leishmanicidal Inhibitors of Leishmania GSK-3

por Sebastián-Pérez, Victor, Martínez de Iturrate, Paula, Nácher-Vázquez, Montserrat, Nóvoa, Luis, Pérez, Concepción, Campillo, Nuria E., Gil, Carmen, Rivas, Luis
Publicado 2022

Identification of new allosteric sites and modulators of AChE through computational and experimental tools

por Roca, Carlos, Requena, Carlos, Sebastián-Pérez, Víctor, Malhotra, Sony, Radoux, Chris, Pérez, Concepción, Martinez, Ana, Antonio Páez, Juan, Blundell, Tom L., Campillo, Nuria E.
Publicado 2018

Computer-aided molecular design of pyrazolotriazines targeting glycogen synthase kinase 3

por Sciú, M. Lourdes, Sebastián-Pérez, Victor, Martinez-Gonzalez, Loreto, Benitez, Rocio, Perez, Daniel I., Pérez, Concepción, Campillo, Nuria E., Martinez, Ana, Moyano, E. Laura
Publicado 2018

Host-Directed FDA-Approved Drugs with Antiviral Activity against SARS-CoV-2 Identified by Hierarchical In Silico/In Vitro Screening Methods

por Ginex, Tiziana, Garaigorta, Urtzi, Ramírez, David, Castro, Victoria, Nozal, Vanesa, Maestro, Inés, García-Cárceles, Javier, Campillo, Nuria E., Martinez, Ana, Gastaminza, Pablo, Gil, Carmen
Publicado 2021

Towards discovery of new leishmanicidal scaffolds able to inhibit Leishmania GSK-3

por Martínez de Iturrate, Paula, Sebastián-Pérez, Victor, Nácher-Vázquez, Montserrat, Tremper, Catherine S., Smirlis, Despina, Martín, Julio, Martínez, Ana, Campillo, Nuria E., Rivas, Luis, Gil, Carmen
Publicado 2019

Multitarget drugs as potential therapeutic agents for alzheimer’s disease. A new family of 5-substituted indazole derivatives as cholinergic and BACE1 inhibitors

por González-Naranjo, Pedro, Pérez, Concepción, González-Sánchez, Marina, Gironda-Martínez, Adrián, Ulzurrun, Eugenia, Bartolomé, Fernando, Rubio-Fernández, Marcos, Martin-Requero, Angeles, Campillo, Nuria E., Páez, Juan A.
Publicado 2022

Virtual Screening of FDA-Approved Drugs against Triose Phosphate Isomerase from Entamoeba histolytica and Giardia lamblia Identifies Inhibitors of Their Trophozoite Growth Phase

por Juárez-Saldivar, Alfredo, Barbosa-Cabrera, Elizabeth, Lara-Ramírez, Edgar E., Paz-González, Alma D., Martínez-Vázquez, Ana V., Bocanegra-García, Virgilio, Palos, Isidro, Campillo, Nuria E., Rivera, Gildardo
Publicado 2021

Hybridizing Feature Selection and Feature Learning Approaches in QSAR Modeling for Drug Discovery

por Ponzoni, Ignacio, Sebastián-Pérez, Víctor, Requena-Triguero, Carlos, Roca, Carlos, Martínez, María J., Cravero, Fiorella, Díaz, Mónica F., Páez, Juan A., Arrayás, Ramón Gómez, Adrio, Javier, Campillo, Nuria E.
Publicado 2017

QSAR Classification Models for Predicting the Activity of Inhibitors of Beta-Secretase (BACE1) Associated with Alzheimer’s Disease

por Ponzoni, Ignacio, Sebastián-Pérez, Víctor, Martínez, María J., Roca, Carlos, De la Cruz Pérez, Carlos, Cravero, Fiorella, Vazquez, Gustavo E., Páez, Juan A., Díaz, Mónica F., Campillo, Nuria E.
Publicado 2019

Identification of Niemann-Pick C1 protein as a potential novel SARS-CoV-2 intracellular target

por García-Dorival, Isabel, Cuesta-Geijo, Miguel Ángel, Barrado-Gil, Lucía, Galindo, Inmaculada, Garaigorta, Urtzi, Urquiza, Jesús, Puerto, Ana del, Campillo, Nuria E., Martínez, Ana, Gastaminza, Pablo, Gil, Carmen, Alonso, Covadonga
Publicado 2021

Computational Drug Repositioning for Chagas Disease Using Protein-Ligand Interaction Profiling

por Juárez-Saldivar, Alfredo, Schroeder, Michael, Salentin, Sebastian, Haupt, V. Joachim, Saavedra, Emma, Vázquez, Citlali, Reyes-Espinosa, Francisco, Herrera-Mayorga, Verónica, Villalobos-Rocha, Juan Carlos, García-Pérez, Carlos A., Campillo, Nuria E., Rivera, Gildardo
Publicado 2020

Identification of potential inhibitors of protein-protein interaction useful to fight against Ebola and other highly pathogenic viruses

por Lasala, Fátima, García-Rubia, Alfonso, Requena, Carlos, Galindo, Inmaculada, Cuesta-Geijo, Miguel Angel, García-Dorival, Isabel, Bueno, Paula, Labiod, Nuria, Luczkowiak, Joanna, Martinez, Ana, Campillo, Nuria E., Alonso, Covadonga, Delgado, Rafael, Gil, Carmen
Publicado 2021

Design of New Dispersants Using Machine Learning and Visual Analytics

por Martínez, María Jimena, Naveiro, Roi, Soto, Axel J., Talavante, Pablo, Kim Lee, Shin-Ho, Gómez Arrayas, Ramón, Franco, Mario, Mauleón, Pablo, Lozano Ordóñez, Héctor, Revilla López, Guillermo, Bernabei, Marco, Campillo, Nuria E., Ponzoni, Ignacio
Publicado 2023

Deciphering the enzymatic target of a new family of antischistosomal agents bearing a quinazoline scaffold using complementary computational tools

por Sebastian-Perez, Victor, García-Rubia, Alfonso, Seif el-Din, Sayed H., Sabra, Abdel-Nasser A., El-Lakkany, Naglaa M., William, Samia, Blundell, Tom L., Maes, Louis, Martinez, Ana, Campillo, Nuria E., Botros, Sanaa S., Gil, Carmen
Publicado 2020

N′-Phenylacetohydrazide Derivatives as Potent Ebola Virus Entry Inhibitors with an Improved Pharmacokinetic Profile

por Garcia-Rubia, Alfonso, Lasala, Fátima, Ginex, Tiziana, Morales-Tenorio, Marcos, Olal, Catherine, Heung, Michelle, Oquist, Paola, Galindo, Inmaculada, Cuesta-Geijo, Miguel Ángel, Casasnovas, José M., Campillo, Nuria E., Canales, Ángeles, Alonso, Covadonga, Martínez, Ana, Muñoz-Fontela, César, Delgado, Rafael, Gil, Carmen
Publicado 2023