Perturbation Theory Machine Learning Models: Theory, Regulatory Issues, and Applications to Organic Synthesis, Medicinal Chemistry, Protein Research, and Technology
Arrasate, Sonia, Duardo-Sanchez, Aliuska
Published in Current topics in medicinal chemistry (01.01.2018)
Published in Current topics in medicinal chemistry (01.01.2018)
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On the additive artificial intelligence-based discovery of nanoparticle neurodegenerative disease drug delivery systems
He, Shan, Segura Abarrategi, Julen, Bediaga, Harbil, Arrasate, Sonia, González-Díaz, Humberto
Published in Beilstein journal of nanotechnology (15.05.2024)
Published in Beilstein journal of nanotechnology (15.05.2024)
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General theory for multiple input-output perturbations in complex molecular systems. 1. Linear QSPR electronegativity models in physical, organic, and medicinal chemistry
González-Díaz, Humberto, Arrasate, Sonia, Gómez-SanJuan, Asier, Sotomayor, Nuria, Lete, Esther, Besada-Porto, Lina, Ruso, Juan M
Published in Current topics in medicinal chemistry (01.07.2013)
Published in Current topics in medicinal chemistry (01.07.2013)
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Identification of Riluzole derivatives as novel calmodulin inhibitors with neuroprotective activity by a joint synthesis, biosensor, and computational guided strategy
Baltasar-Marchueta, Maider, Llona, Leire, M-Alicante, Sara, Barbolla, Iratxe, Ibarluzea, Markel Garcia, Ramis, Rafael, Salomon, Ane Miren, Fundora, Brenda, Araujo, Ariane, Muguruza-Montero, Arantza, Nuñez, Eider, Pérez-Olea, Scarlett, Villanueva, Christian, Leonardo, Aritz, Arrasate, Sonia, Sotomayor, Nuria, Villarroel, Alvaro, Bergara, Aitor, Lete, Esther, González-Díaz, Humberto
Published in Biomedicine & pharmacotherapy (01.05.2024)
Published in Biomedicine & pharmacotherapy (01.05.2024)
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NANO.PTML model for read-across prediction of nanosystems in neurosciences. computational model and experimental case of study
He, Shan, Nader, Karam, Abarrategi, Julen Segura, Bediaga, Harbil, Nocedo-Mena, Deyani, Ascencio, Estefania, Casanola-Martin, Gerardo M, Castellanos-Rubio, Idoia, Insausti, Maite, Rasulev, Bakhtiyor, Arrasate, Sonia, González-Díaz, Humberto
Published in Journal of nanobiotechnology (23.07.2024)
Published in Journal of nanobiotechnology (23.07.2024)
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Pollutants in Organic Chemistry and Medicinal Chemistry Education Laboratory. Experimental and Machine Learning Studies
Montes-Bageneta, Iker, Akesolo, Urtzi, López, Sara, Merino, Maria, Anakabe, Eneritz, Arrasate, Sonia
Published in Current topics in medicinal chemistry (01.01.2020)
Published in Current topics in medicinal chemistry (01.01.2020)
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MATEO: intermolecular α-amidoalkylation theoretical enantioselectivity optimization. Online tool for selection and design of chiral catalysts and products
Carracedo-Reboredo, Paula, Aranzamendi, Eider, He, Shan, Arrasate, Sonia, Munteanu, Cristian R., Fernandez-Lozano, Carlos, Sotomayor, Nuria, Lete, Esther, González-Díaz, Humberto
Published in Journal of cheminformatics (23.01.2024)
Published in Journal of cheminformatics (23.01.2024)
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Prediction of Anti-Glioblastoma Drug-Decorated Nanoparticle Delivery Systems Using Molecular Descriptors and Machine Learning
Munteanu, Cristian R, Gutiérrez-Asorey, Pablo, Blanes-Rodríguez, Manuel, Hidalgo-Delgado, Ismael, Blanco Liverio, María de Jesús, Castiñeiras Galdo, Brais, Porto-Pazos, Ana B, Gestal, Marcos, Arrasate, Sonia, González-Díaz, Humbert
Published in International journal of molecular sciences (26.10.2021)
Published in International journal of molecular sciences (26.10.2021)
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MCDCalc: Markov Chain Molecular Descriptors Calculator for Medicinal Chemistry
Carracedo-Reboredo, Paula, Corona, Ramiro, Martinez-Nunes, Mikel, Fernandez-Lozano, Carlos, Tsiliki, Georgia, Sarimveis, Haralambos, Aranzamendi, Eider, Arrasate, Sonia, Sotomayor, Nuria, Lete, Esther, Munteanu, Cristian Robert, González-Díaz, Humbert
Published in Current topics in medicinal chemistry (01.01.2020)
Published in Current topics in medicinal chemistry (01.01.2020)
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Prediction of Antimalarial Drug-Decorated Nanoparticle Delivery Systems with Random Forest Models
Urista, Diana V, Carrue, Diego B, Otero, Iago, Arrasate, Sonia, Quevedo-Tumailli, Viviana F, Gestal, Marcos, Gonzalez-Diaz, Humbert, Munteanu, Cristian R
Published in Biology (Basel, Switzerland) (01.08.2020)
Published in Biology (Basel, Switzerland) (01.08.2020)
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Data Analysis in Chemistry and Bio-Medical Sciences
Todeschini, Roberto, Pazos, Alejandro, Arrasate, Sonia, González-Díaz, Humberto
Published in International journal of molecular sciences (14.12.2016)
Published in International journal of molecular sciences (14.12.2016)
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OptiMo‐LDLr: An Integrated In Silico Model with Enhanced Predictive Power for LDL Receptor Variants, Unraveling Hot Spot Pathogenic Residues
Larrea‐Sebal, Asier, Sasiain, Iñaki, Jebari‐Benslaiman, Shifa, Galicia‐Garcia, Unai, Uribe, Kepa B., Benito‐Vicente, Asier, Gracia‐Rubio, Irene, Bediaga‐Bañeres, Harbil, Arrasate, Sonia, Cenarro, Ana, Civeira, Fernando, González‐Díaz, Humberto, Martín, Cesar
Published in Advanced science (01.04.2024)
Published in Advanced science (01.04.2024)
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New Experimental and Computational Tools for Drug Discovery: Medicinal Chemistry, Personalized Medicine, Ethical & Legal Issues - Part-V
Arrasate, Sonia, Duardo-Sánchez, Aliuska, De Miguel Beriain, Iñigo, Casabona, Carlos Romeo, González-Díaz, Humbert
Published in Current topics in medicinal chemistry (01.01.2018)
Published in Current topics in medicinal chemistry (01.01.2018)
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MIANN models in medicinal, physical and organic chemistry
González-Díaz, Humberto, Arrasate, Sonia, Sotomayor, Nuria, Lete, Esther, Munteanu, Cristian R, Pazos, Alejandro, Besada-Porto, Lina, Ruso, Juan M
Published in Current topics in medicinal chemistry (01.03.2013)
Published in Current topics in medicinal chemistry (01.03.2013)
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Matrix trace operators: from spectral moments of molecular graphs and complex networks to perturbations in synthetic reactions, micelle nanoparticles, and drug ADME processes
Gonzalez-Diaz, Humberto, Arrasate, Sonia, Juan, Asier Gomez-San, Sotomayor, Nuria, Lete, Esther, Speck-Planche, Alejandro, Ruso, Juan M, Luan, Feng, Cordeiro, Maria Natalia Dias Soeiro
Published in Current drug metabolism (01.01.2014)
Published in Current drug metabolism (01.01.2014)
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Perturbation-Theory Machine Learning (PTML) Multilabel Model of the ChEMBL Dataset of Preclinical Assays for Antisarcoma Compounds
Cabrera-Andrade, Alejandro, López-Cortés, Andrés, Munteanu, Cristian R, Pazos, Alejandro, Pérez-Castillo, Yunierkis, Tejera, Eduardo, Arrasate, Sonia, González-Díaz, Humbert
Published in ACS omega (27.10.2020)
Published in ACS omega (27.10.2020)
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DITOX derived α-sulfinyl carbanion as nucleophile in conjugate addition reactions to pyrrolo[2,1-a]isoquinolones
Camarero, Cristina, Arrasate, Sonia, Sotomayor, Nuria, Lete, Esther
Published in ARKIVOC (01.01.2010)
Published in ARKIVOC (01.01.2010)
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C-10b Functionalized 5,6-dihydropyrrolo[2,1-a]isoquinolines as intermediates in the synthesis of erythrinane systems. Intra- vs. intermolecular conjugate addition based strategies
Osante, Iñaki, Abdullah, Media N., Arrasate, Sonia, Sotomayor, Nuria, Lete, Esther
Published in ARKIVOC (01.01.2007)
Published in ARKIVOC (01.01.2007)
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Designing nanoparticle release systems for drug-vitamin cancer co-therapy with multiplicative perturbation-theory machine learning (PTML) models
Santana, Ricardo, Zuluaga, Robin, Gañán, Piedad, Arrasate, Sonia, Onieva, Enrique, González-Díaz, Humbert
Published in Nanoscale (21.11.2019)
Published in Nanoscale (21.11.2019)
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