• Gene Prioritization through Consensus Strategy, Enrichment Methodologies Analysis, and Networking for Osteosarcoma Pathogenesis 

      Cabrera-Andrade, Alejandro; López-Cortés, Andrés; Jaramillo-Koupermann, Gabriela; Paz-y-Miño, César; Pérez-Castillo, Yunierkis; Munteanu, Cristian-Robert; González-Díaz, Humberto; Pazos, A.; Tejera, Eduardo (M D P I AG, 2020-02-05)
      [Abstract] Osteosarcoma is the most common subtype of primary bone cancer, affecting mostly adolescents. In recent years, several studies have focused on elucidating the molecular mechanisms of this sarcoma; however, its ...
    • Gene prioritization, communality analysis, networking and metabolic integrated pathway to better understand breast cancer pathogenesis 

      López-Cortés, Andrés; Paz-y-Miño, César; Cabrera-Andrade, Alejandro; Barigye, Stephen J.; Munteanu, Cristian-Robert; González-Díaz, Humberto; Pazos, A.; Pérez-Castillo, Yunierkis; Tejera, Eduardo (Nature, 2018-11-12)
      [Abstract] Consensus strategy was proved to be highly efficient in the recognition of gene-disease association. Therefore, the main objective of this study was to apply theoretical approaches to explore genes and communities ...
    • General machine learning model, review, and experimental-theoretic study of magnolol activity in enterotoxigenic induced oxidative stress 

      Deng, Yanli; Liu, Yong; Tang, Shaoxun; Zhou, Chuanshe; Han, Xuefeng; Xiao, Wenjun; Pastur-Romay, L.A.; Vázquez-Naya, José; Pereira-Loureiro, Javier; Munteanu, Cristian-Robert; Tang, Zhiliang (Bentham Science, 2017)
      [Abstract] This study evaluated the antioxidative effects of magnolol based on the mouse model induced by Enterotoxigenic Escherichia coli (E. coli, ETEC). All experimental mice were equally treated with ETEC suspensions ...
    • Graph-based processing of macromolecular information 

      Munteanu, Cristian-Robert; Aguiar-Pulido, Vanessa; Freire, Ana; Martínez-Romero, Marcos; Porto-Pazos, Ana B.; Pereira-Loureiro, Javier; Dorado, Julián (Bentham Science, 2015)
      [Abstract] The complex information encoded into the element connectivity of a system gives rise to the possibility of graphical processing of divisible systems by using the Graph theory. An application in this sense is the ...
    • He–, Ne–, and Ar–phosgene intermolecular potential energy surfaces 

      Munteanu, Cristian-Robert; Henriksen, Christian; Felker, Peter M.; Fernández, Berta (ACS Publications, 2013-04-12)
      [Abstract] Using the CCSD(T) model, we evaluated the intermolecular potential energy surfaces of the He–, Ne–, and Ar–phosgene complexes. We considered a representative number of intermolecular geometries for which we ...
    • Improvement of Epitope Prediction Using Peptide Sequence Descriptors and Machine Learning 

      Munteanu, Cristian-Robert; Gestal, M.; Martínez-Acevedo, Yunuen G.; Pazos, A.; Dorado, Julián; Pedreira Souto, Nieves (MDPI, 2019)
      [Abstract] In this work, we improved a previous model used for the prediction of proteomes as new B-cell epitopes in vaccine design. The predicted epitope activity of a queried peptide is based on its sequence, a known ...
    • Improving Enzyme Regulatory Protein Classification by Means of SVM-RFE Feature Selection 

      Fernández-Lozano, Carlos; Fernández-Blanco, Enrique; Dave, Kirtan; Pedreira Souto, Nieves; Gestal, M.; Dorado, Julián; Munteanu, Cristian-Robert (Royal Society of Chemistry, 2014-01-14)
      [Abstract] Enzyme regulation proteins are very important due to their involvement in many biological processes that sustain life. The complexity of these proteins, the impossibility of identifying direct quantification ...
    • In silico Analyses of Immune System Protein Interactome Network, Single-Cell RNA Sequencing of Human Tissues, and Artificial Neural Networks Reveal Potential Therapeutic Targets for Drug Repurposing Against COVID-19 

      López-Cortés, Andrés; Guevara-Ramírez, Patricia; Kyriakidis, Nikolaos C.; Barba-Ostria, Carlos; León Cáceres, Ángela; Guerrero, Santiago; Ortiz-Prado, Esteban; Munteanu, Cristian-Robert; Tejera, Eduardo; Cevallos-Robalino, Doménica; Gómez-Jaramillo, Ana María; Simbaña-Rivera, Katherine; Granizo-Martínez, Adriana; Pérez-M, Gabriela; Moreno, Silvana; García-Cárdenas, Jennyfer M.; Zambrano, Ana Karina; Pérez-Castillo, Yunierkis; Cabrera-Andrade, Alejandro; Puig San Andrés, Lourdes; Proaño-Castro, Carolina; Bautista, Jhommara; Quevedo, Andreina; Varela, Nelson; Quiñones, Luis Abel; Paz-y-Miño, César (Frontiers Research Foundation, 2021-02-26)
      [Abstract] Background: There is pressing urgency to identify therapeutic targets and drugs that allow treating COVID-19 patients effectively. Methods: We performed in silico analyses of immune system protein interactome ...
    • Kernel-Based Feature Selection Techniques for Transport Proteins Based on Star Graph Topological Indices 

      Fernández-Lozano, Carlos; Gestal, M.; Pedreira Souto, Nieves; Postelnicu, Lucian; Dorado, Julián; Munteanu, Cristian-Robert (Bentham, 2013)
      [Abstract] The transport of the molecules inside cells is a very important topic, especially in Drug Metabolism. The experimental testing of the new proteins for the transporter molecular function is expensive and inefficient ...
    • LECTINPred: web server that uses complex networks of protein structure for prediction of lectins with potential use as cancer biomarkers or in parasite vaccine design 

      Munteanu, Cristian-Robert; Pedreira Souto, Nieves; Dorado, Julián; Pazos, A.; Pérez-Montoto, Lázaro G.; Ubeira, Florencio; González-Díaz, Humberto (Wiley, 2014-03-18)
    • Machine Learning Techniques for Single Nucleotide Polymorphism—Disease Classification Models in Schizophrenia 

      Aguiar-Pulido, Vanessa; Seoane, José A.; Rabuñal, Juan R.; Dorado, Julián; Pazos, A.; Munteanu, Cristian-Robert (Molecular Diversity Preservation International, 2010)
      [Abstract] Single nucleotide polymorphisms (SNPs) can be used as inputs in disease computational studies such as pattern searching and classification models. Schizophrenia is an example of a complex disease with an important ...
    • Markov Mean Properties for Cell Death-Related Protein Classification 

      Fernández-Lozano, Carlos; Gestal, M.; González-Díaz, Humberto; Dorado, Julián; Pazos, A.; Munteanu, Cristian-Robert (Elsevier, 2014-01-31)
      [Abstract] The cell death (CD) is a dynamic biological function involved in physiological and pathological processes. Due to the complexity of CD, there is a demand for fast theoretical methods that can help to find new ...
    • 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-Robert; Fernández-Lozano, Carlos; Sotomayor, Nuria; Lete, Esther; González-Díaz, Humberto (BMC, 2024-01-23)
      [Absctract]: The enantioselective Brønsted acid-catalyzed α-amidoalkylation reaction is a useful procedure is for the production of new drugs and natural products. In this context, Chiral Phosphoric Acid (CPA) catalysts ...
    • MIANN models in medicinal, physical and organic chemistry 

      González-Díaz, Humberto; Arrasate, Sonia; Sotomayor, Nuria; Lete, Esther; Munteanu, Cristian-Robert; Pazos, A.; Besada-Porto, Lina; Ruso, Juan M. (Bentham, 2013)
      [Abstract] Reducing costs in terms of time, animal sacrifice, and material resources with computational methods has become a promising goal in Medicinal, Biological, Physical and Organic Chemistry. There are many computational ...
    • Modeling complex metabolic reactions, ecological systems, and financial and legal networks with MIANN models based on Markov-Wiener node descriptors 

      Duardo-Sánchez, Aliuska; Munteanu, Cristian-Robert; Riera-Fernández, Pablo; López-Díaz, Antonio; Pazos, A.; González-Díaz, Humberto (American Chemical Society, 2013-12-08)
      [Abstract] The use of numerical parameters in Complex Network analysis is expanding to new fields of application. At a molecular level, we can use them to describe the molecular structure of chemical entities, protein ...
    • Molecular Docking and Machine Learning Analysis of Abemaciclib in Colon Cancer 

      Liñares Blanco, Jose; Munteanu, Cristian-Robert; Pazos, A.; Fernández-Lozano, Carlos (BioMed Central Ltd., 2020-07-08)
      [Abstract] Background - The main challenge in cancer research is the identification of different omic variables that present a prognostic value and personalised diagnosis for each tumour. The fact that the diagnosis is ...
    • Nanoinformatics: Developing New Computing Applications for Nanomedicine 

      Maojo, Víctor; Fritts, Martin; Martín Sánchez, Fernando; Iglesia, Diana de la; Cachau, Raul E.; García-Remesal, Miguel; Crespo, José; Mitchell, Joyce A.; Anguita, Alberto; Baker, Nathan; Barreiro, José María; Benítez, Sonia E.; Calle, Guillermo de la; Facelli, Julio C.; Ghazal, Peter; Geissbuhler, Antoine; González-Nilo, Fernando; Graf, Norbert; Grangeat, Pierre; Hermosilla, Isabel; Hussein, Rada; Kern, Josipa; Koch, Sabine; Legre, Yannick; López-Alonso, Victoria; López-Campos, Guillermo; Milanesi, Luciano; Moustakis, Vassilis; Munteanu, Cristian-Robert; Otero, Paula; Pazos, A.; Pérez-Rey, David; Potamias, George; Sanz, Ferrán; Kulikowski, Casimir (Springer, 2012)
      Nanoinformatics has recently emerged to address the need of computing applications at the nano level. In this regard, the authors have participated in various initiatives to identify its concepts, foundations and challenges. ...
    • Net-net Auto machine learning (AutoML) prediction of complex ecosystems 

      Barreiro, Enrique; Munteanu, Cristian-Robert; Cruz-Monteagudo, Maykel; Pazos, A.; González-Díaz, Humberto (Nature, 2018-08-17)
      [Abstract] Biological Ecosystem Networks (BENs) are webs of biological species (nodes) establishing trophic relationships (links). Experimental confirmation of all possible links is difficult and generates a huge volume ...
    • Net-Net AutoML Selection of Artificial Neural Network Topology for Brain Connectome Prediction 

      Barreiro, Enrique; Munteanu, Cristian-Robert; Gestal, M.; Rabuñal, Juan R.; Pazos, A.; González-Díaz, Humberto; Dorado, Julián (MDPI, 2020-02-14)
      [Abstract] Brain Connectome Networks (BCNs) are defined by brain cortex regions (nodes) interacting with others by electrophysiological co-activation (edges). The experimental prediction of new interactions in BCNs ...
    • OncoOmics approaches to reveal essential genes in breast cancer: a panoramic view from pathogenesis to precision medicine 

      López-Cortés, Andrés; Paz-y-Miño, César; Guerrero, Santiago; Cabrera-Andrade, Alejandro; Munteanu, Cristian-Robert; González-Díaz, Humberto; Pazos, A.; Pérez-Castillo, Yunierkis; Tejera, Eduardo; Barigye, Stephen J. (Springer Nature, 2020-03-24)
      [Abstract] Breast cancer (BC) is the leading cause of cancer-related death among women and the most commonly diagnosed cancer worldwide. Although in recent years large-scale efforts have focused on identifying new therapeutic ...