Search Results - "Humberto Díaz"

Perturbation-Theory and Machine Learning (PTML) Model for High-Throughput Screening of Parham Reactions: Experimental and Theoretical Studies by Simón-Vidal, Lorena, García-Calvo, Oihane, Oteo, Uxue, Arrasate, Sonia, Lete, Esther, Sotomayor, Nuria, González-Díaz, Humberto

“…Machine learning (ML) algorithms are gaining importance in the processing of chemical information and modeling of chemical reactivity problems. In this work,…”
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Multi-Endpoint Acute Toxicity Assessment of Organic Compounds Using Large-Scale Machine Learning Modeling by Daghighi, Amirreza, Casanola-Martin, Gerardo M., Iduoku, Kweeni, Kusic, Hrvoje, González-Díaz, Humberto, Rasulev, Bakhtiyor

“…In recent years, alternative animal testing methods such as computational and machine learning approaches have become increasingly crucial for toxicity…”
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IFPTML mapping of nanoparticle antibacterial activity vs. pathogen metabolic networks by Ortega-Tenezaca, Bernabé, González-Díaz, Humberto

“…Nanoparticles are useful antimicrobial drug-release systems, but some nanoparticles also exhibit antibacterial activity. However, investigation of their…”
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Implementation of IFPTML Computational Models in Drug Discovery Against Flaviviridae Family by Velásquez-López, Yendrek, Ruiz-Escudero, Andrea, Arrasate, Sonia, González-Díaz, Humberto

“…The Flaviviridae family consists of single-stranded positive-sense RNA viruses, which contains the genera Flavivirus, Hepacivirus, Pegivirus, and Pestivirus…”
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Machine learning in antibacterial discovery and development: A bibliometric and network analysis of research hotspots and trends by Diéguez-Santana, Karel, González-Díaz, Humberto

“…Machine learning (ML) methods are used in cheminformatics processes to predict the activity of an unknown drug and thus discover new potential antibacterial…”
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Frequency-resolved photothermal lens: An alternative approach for thermal diffusivity measurements in weak absorbing thin samples by Cabrera, Humberto, Matroodi, Fatima, Cabrera-Díaz, Humberto D., Ramírez-Miquet, Evelio E.

“…•A highly sensitive frequency-resolved method for measuring thermal diffusivity is presented.•Lock-in filtering enhances the thermal lens signal and reduces…”
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Computational Tool for Risk Assessment of Nanomaterials: Novel QSTR-Perturbation Model for Simultaneous Prediction of Ecotoxicity and Cytotoxicity of Uncoated and Coated Nanoparticles under Multiple Experimental Conditions by Kleandrova, Valeria V, Luan, Feng, González-Díaz, Humberto, Ruso, Juan M, Speck-Planche, Alejandro, Cordeiro, M. Natália D. S

“…Nanomaterials have revolutionized modern science and technology due to their multiple applications in engineering, physics, chemistry, and biomedicine…”
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Proteomics, networks and connectivity indices by González-Díaz, Humberto, González-Díaz, Yenny, Santana, Lourdes, Ubeira, Florencio M., Uriarte, Eugenio

“…Describing the connectivity of chemical and/or biological systems using networks is a straight gate for the introduction of mathematical tools in proteomics…”
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IFPTML Mapping of Drug Graphs with Protein and Chromosome Structural Networks vs. Pre-Clinical Assay Information for Discovery of Antimalarial Compounds by Quevedo-Tumailli, Viviana, Ortega-Tenezaca, Bernabe, González-Díaz, Humberto

“…The parasite species of genus causes Malaria, which remains a major global health problem due to parasite resistance to available Antimalarial drugs and…”
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Medicinal chemistry and bioinformatics--current trends in drugs discovery with networks topological indices by González-Díaz, Humberto, Vilar, Santiago, Santana, Lourdes, Uriarte, Eugenio

“…The numerical encoding of chemical structure with Topological Indices (TIs) is currently growing in importance in Medicinal Chemistry and Bioinformatics. This…”
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Prediction of Antileishmanial Compounds: General Model, Preparation, and Evaluation of 2‑Acylpyrrole Derivatives by Santiago, Carlos, Ortega-Tenezaca, Bernabé, Barbolla, Iratxe, Fundora-Ortiz, Brenda, Arrasate, Sonia, Dea-Ayuela, María Auxiliadora, González-Díaz, Humberto, Sotomayor, Nuria, Lete, Esther

“…In this work, the SOFT.PTML tool has been used to pre-process a ChEMBL dataset of pre-clinical assays of antileishmanial compound candidates. A comparative…”
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Computational ecotoxicology: Simultaneous prediction of ecotoxic effects of nanoparticles under different experimental conditions by Kleandrova, Valeria V., Luan, Feng, González-Díaz, Humberto, Ruso, Juan M., Melo, André, Speck-Planche, Alejandro, Cordeiro, M. Natália D.S.

“…Nanotechnology has brought great advances to many fields of modern science. A manifold of applications of nanoparticles have been found due to their…”
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Prediction of acute toxicity of pesticides for Americamysis bahia using linear and nonlinear QSTR modelling approaches by Diéguez-Santana, Karel, Nachimba-Mayanchi, Manuel Mesias, Puris, Amilkar, Gutiérrez, Roldan Torres, González-Díaz, Humberto

“…Globally, pesticides are toxic substances with wide applications. However, the widespread use of pesticides has received increasing attention from regulatory…”
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A deep water and nearshore wave height calibration of the ECOWAVES hindcasting database by Becerra, Diego, Quezada, Matias, Diaz, Humberto

“…Significant wave height (SWH) in shallow waters is assessed by generating two wave hindcasts; the first uses ERA-Interim wind fields and the second one from…”
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Alignment-Free Prediction of a Drug−Target Complex Network Based on Parameters of Drug Connectivity and Protein Sequence of Receptors by Viña, Dolores, Uriarte, Eugenio, Orallo, Francisco, González-Díaz, Humberto

“…There are many drugs described with very different affinity to a large number of receptors. In this work, we selected drug−receptor pairs (DRPs) of…”
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Warfarin–A natural anticoagulant: A review of research trends for precision medication by Xue, Ling, Singla, Rajeev K., He, Shan, Arrasate, Sonia, González-Díaz, Humberto, Miao, Liyan, Shen, Bairong

“…Warfarin is a widely prescribed anticoagulant in the clinic. It has a more considerable individual variability, and many factors affect its variability…”
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QSAR and complex networks in pharmaceutical design, microbiology, parasitology, toxicology, cancer, and neurosciences by González-Díaz, Humberto

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Predicting antimicrobial drugs and targets with the MARCH-INSIDE approach by González-Díaz, Humberto, Prado-Prado, Francisco, Ubeira, Florencio M

“…The method MARCH-INSIDE (MARkovian CHemicals IN SIlico DEsign) is a simple but efficient computational approach to the study of Quantitative Structure-Activity…”
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Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species by Prado-Prado, Francisco J., García-Mera, Xerardo, González-Díaz, Humberto

“…There are many of pathogen parasite species with different susceptibility profile to antiparasitic drugs. Unfortunately, almost QSAR models predict the…”
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ANN Multiscale Model of Anti-HIV Drugs Activity vs AIDS Prevalence in the US at County Level Based on Information Indices of Molecular Graphs and Social Networks by González-Díaz, Humberto, Herrera-Ibatá, Diana María, Duardo-Sánchez, Aliuska, Munteanu, Cristian R, Orbegozo-Medina, Ricardo Alfredo, Pazos, Alejandro

“…This work is aimed at describing the workflow for a methodology that combines chemoinformatics and pharmacoepidemiology methods and at reporting the first…”
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