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Challenges and Advances in Computational Chemistry and Physics(1)
Chemical Biology and Drug Design(1)
Current Pharmaceutical Design(1)
Current Topics in Medicinal Chemistry(1)
International Journal of Molecular Sciences(1)
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Chemoinformatics profiling of ionic liquids-uncovering structure-cytotoxicity relationships with network-like similarity graphs
ArticleAbstract: Ionic liquids (ILs) constitute one of the hottest areas in chemistry since they have become increasiPalabras claves:Cytotoxicity, Focused combinatorial library design, Ionic liquids, Network similarity graphs, SAR mining, SAR pathways, SAR trees, Structure-cytotoxicity relationshipsAutores:Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M.Fuentes:scopusComputational chemistry development of a unified free energy Markov Model for the distribution of 1300 chemicals to 38 different environmental or biological systems
ArticleAbstract: Pbkp_redicting tissue and environmental distribution of chemicals is of major importance for environPalabras claves:Chem-informatics, Chemicals environmental distribution, Free energy, Markov models, Partition coefficients, quantitative structure-property relationshipsAutores:Agüero-Chapin G., Borges F., Dominguez E.R., González‐díaz H., Maykel Cruz-Monteagudo, Podda G., Santana L., Uriarte E.Fuentes:scopusGeneralized molecular descriptors derived from event-based discrete derivative
ReviewAbstract: In the present study, a generalized approach for molecular structure characterization is introduced,Palabras claves:Atom-based derivative index, Discrete derivative, DIVATI, Event criterion, Fingerprint, Frequency matrix, PCa, QSAR/QSPR, ToMoCoMD-CARDDAutores:Cabrera R.M., César H. Zambrano, Fernando Javier Torres, Giménez F.P., López Y.M., Maykel Cruz-Monteagudo, Oscar Martínez Santiago, Stephen Jones Barigye, Thu H.L.T., Torrens F., Yaber-Goenag I., Yovani Marrero-PonceFuentes:googlescopusMultidimensional drug design: Simultaneous analysis of binding and relative efficacy profiles of n<sup>6</sup>-substituted-4′-thioadenosines A <inf>3</inf> adenosine receptor agonists
ArticleAbstract: Desirability theory (DT) is a well-known multi-criteria decision-making approach. In this work, DT iPalabras claves:A adenosine receptor agonists 3, Belief theory, chemoinformatics, Desirability theory, Drug Discovery, Ligand-based virtual screening, Simultaneous analysisAutores:Borges F., Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M., Perez González M., Teijeira M.Fuentes:scopusHarmonization of QSAR Best Practices and Molecular Docking Provides an Efficient Virtual Screening Tool for Discovering New G-Quadruplex Ligands
ArticleAbstract: Telomeres and telomerase are key players in tumorogenesis. Among the various strategies proposed forPalabras claves:Autores:Borges F., Bourdoncle A., Castillo-González D., Cesar Paz-y-Miño, De Rache A., Eduardo Tejera, Garrigues T., Guédin A., Introcaso A., Mangiatordi G.F., Maykel Cruz-Monteagudo, Mergny J.L., Natalia Dias Soeiro Cordeiro M., Nicolotti O., Pallardó F., Pérez M.A.C., Pérez-Machado G.Fuentes:scopusPhysico-Chemical and structural interpretation of discrete derivative indices on N-tuples atoms
ArticleAbstract: This report examines the interpretation of the Graph Derivative Indices (GDIs) from three differentPalabras claves:17 O-RMN, Activation entropy, Derivative indices, Discrete derivative, Free valence, GDIs, Reactivity, Resonance energy, Structural interpretationAutores:Artiles-Martínez L.M., César H. Zambrano, Fernando Javier Torres, Infante L.V., Maykel Cruz-Monteagudo, Muñiz Olite J.L., Oscar Martínez Santiago, Stephen Jones Barigye, Thu H.L.T., Vivas-Reyes R., Yovani Marrero-PonceFuentes:googlescopusQuantitative structure-epigenetic activity relationships
Book PartAbstract: The relevance of epigenetic drug discovery has increased during the past few years as revealed by thPalabras claves:Activity cliffs, Activity landscape, Bromodomains, DNA methyltransferase, Epi-informatics, Epigenetics, HDAC, SEARSAutores:García-Sánchez M.O., Maykel Cruz-Monteagudo, Medina-Franco J.L.Fuentes:scopusRecent advances on QSAR-based profiling of agonist and antagonist A<inf>3</inf> adenosine receptor ligands
ReviewAbstract: Adenosine receptors (ARs) are signaling molecules ubiquitously expressed in a wide variety of tissuePalabras claves:A AR ligands 3, Adenosine Receptor (AR), Agonists, Antagonists, QSARAutores:Borges F., Deng C., Luan F., Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M.Fuentes:scopus