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Title: Towards better BBB passage prediction using an extensive and curated data setAuthor: Brito-Sánchez Y. / Marrero-Ponce Y. / Barigye S.J. / Yaber-Goenaga I. / Morell Pérez C. / Le-Thi-Thu H. / Cherkasov A.Language: InglésRepository: 61Subject: BBB endpoint / Blood£brain barrier / Dragon descriptor / Linear discriminant analysis / Multiple linear regression / P-glycoprotein / Quantitative structure pharmacokinetic (property) relationship / Central nervous system agents / Multidrug resistance protein / Octanol / Water / Article / Blood-Brain Barrier / Brain disease / Central nervous system / Chemical structure / Cluster analysis / Computer program / Data analysis / Discriminant analysis / Drug penetration / Drug research / Drug targeting / Drug transport / Genetic algorithm / High throughput screening / Human / Machine learning / Molecular weight / Molecule / Multiple linear regression analysis / Partition coefficient / Prediction / Priority journal / Quantitative structure activity relation / Quantitative structure pharmacokinetic relation / Statistical analysis / Statistical model / Statistical parameters / Animal / Biological model / Computer simulation / Physiology / Animals / Humans / Models, Cardiovascular / Models, Neurological
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Title: Transient dynamic analysis of shear deformable shallow shells using the boundary element methodAuthor: Useche J. / Albuquerque E.L.Language: InglésRepository: 61Subject: Boundary element method / Dual reciprocity boundary element method / Houbolt method / Shear deformable shallow shells / Transient dynamic analysis / Dynamic response / Sailing vessels / Shear deformation / Shear flow / Shells (structures) / Time domain analysis / Transient analysis / Boundary element formulations / Fundamental solutions / Houbolt methods / Shallow shells / Shear deformable plate / Two dimensional plane / Accuracy assessment / Deformation / Dynamic analysis / Elasticity / Reciprocity / Shear
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Title: Overlap and diversity in antimicrobial peptide databases: Compiling a non-redundant set of sequencesAuthor: Aguilera-Mendoza, L. / Marrero-Ponce, Y. / Tellez-Ibarra, R. / Llorente-Quesada, M.T. / Salgado, J. / Barigye, S.J. / Liu, J.Language: InglésRepository: 61
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Title: Multi-server approach for high-throughput molecular descriptors calculation based on multi-linear algebraic mapsAuthor: García-Jacas C.R. / Aguilera-Mendoza L. / González-Pérez R. / Marrero-Ponce Y. / Acevedo-Martínez L. / Barigye S.J. / Avdeenko T.Language: InglésRepository: 61Subject: 3D N-linear algebraic descriptors / Distributed computing system / Multi-server architecture / Platform of distributed tasks / QuBiLS-MIDAS / T-arenal / TOMOCOMD-CARDD / Algorithm / Article / Calculation / Chemical structure / Communication protocol / Mathematics / Performance / Priority journal / Quantitative structure activity relation / Software / Theoretical model / Models, Theoretical
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Title: A Hooke's law-based approach to protein folding rateAuthor: Ruiz-Blanco Y.B. / Marrero-Ponce Y. / Prieto P.J. / Salgado J. / García Y. / Sotomayor-Torres C.M.Language: InglésRepository: 61Subject: Elastic folding constant / Folding degree / Folding kinetics / PROTDCAL / Polypeptide / DNA / Protein / Energetics / Modeling / Peptide / Reaction kinetics / Amino acid sequence / Article / Elasticity / Protein folding / Protein structure / Structure analysis / Theoretical model / Chemical model / Chemistry / Computer simulation / Kinetics / Protein secondary structure / Thermodynamics / Models, Chemical / Protein Structure, Secondary / Proteins
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Title: QuBiLs-MAS method in early drug discovery and rational drug identification of antifungal agentsAuthor: Medina Marrero R. / Marrero-Ponce Y. / Barigye S.J. / Echeverría Díaz Y. / Acevedo-Barrios R. / Casañola-Martín G.M. / García Bernal M. / Torrens F. / Pérez-Giménez F.Language: InglésRepository: 61Subject: Atom-based quadratic indices / Linear discriminant analysis / QSAR model / QuBiLs-MAS software / Vrtual screening, antifungal agent / Antifungal agent / Chemistry / Computer simulation / Discriminant analysis / Drug development / Quantitative structure activity relation / Statistical model / Antifungal Agents / Drug Discovery / Linear Models / Quantitative Structure-Activity Relationship
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Title: IMMAN: free software for information theory-based chemometric analysisAuthor: Urias R.W.P. / Barigye S.J. / Marrero-Ponce Y. / García-Jacas C.R. / Valdes-Martiní J.R. / Perez-Gimenez F.Language: InglésRepository: 61
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Title: Estimate of induced stress during filling and discharge of metallic silos for cement storage / Estimación de esfuerzos inducidos durante el llenado y vaciado de silos metálicos para almacenamiento de cementoAuthor: Bayona-Carvajal, W. / Useche-Vivero, J.Language: InglésRepository: 61Subject: ANSYS APDL / Cement silos / Eurocode EN 1991-4 / Finite element / Parametric model / Structural analysis / Type shell elements
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Title: Optimum search strategies or novel 3D molecular descriptors: Is there a stalemate?Author: Marrero-Ponce Y. / García-Jacas C.R. / Barigye S.J. / Valdés-Martiní J.R. / Rivera-Borroto O.M. / Pino-Urias R.W. / Cubillán N. / Alvarado Y.J. / Le-Thi-Thu H.Language: InglésRepository: 61Subject: 3D-QSAR / Aggregation operator / Alignment free method / Minkowski distance matrix / Principal component analysis / QuBiLS-MIDAS / TOMOCOMD-CARDD / Two-tuple spatial-(dis)similarity matrix / Variability analysis / Corticosteroid / Globulin / Steroid / Article / Atom / Binding affinity / Data base / High throughput screening / Information / Methodology / Priority journal / Quantitative structure activity relation / Training
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Title: Novel 3D bio-macromolecular bilinear descriptors for protein science: Predicting protein structural classesAuthor: Marrero-Ponce Y. / Contreras-Torres E. / García-Jacas C.R. / Barigye S.J. / Cubillán N. / Alvarado Y.J.Language: InglésRepository: 61Subject: 3D protein descriptor / Bilinear form / Coulombic matrix / LDA / Protein structural classes / Amino acid / Macromolecule / Protein / Discriminant analysis / Matrix / Three-dimensional modeling / Amino acid analysis / Article / Correlation coefficient / Mathematical parameters / Nonbiological model / Priority journal / Protein analysis / Protein function / Protein structure / Statistical parameters / Structure analysis / Validation study / Algorithm / Biological model / Biology / Chemical structure / Chemistry / Computer simulation / Markov chain / Procedures / Protein conformation / Quantitative structure activity relation / Reproducibility / Statistical model / Algorithms / Amino Acids / Computational Biology / Linear Models / Macromolecular Substances / Models, Biological / Models, Molecular / Proteins / Quantitative Structure-Activity Relationship / Reproducibility of Results / Stochastic processes
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