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Title: Physico-Chemical and structural interpretation of discrete derivative indices on N-tuples atomsAuthor: Martínez-Santiago, O. / Marrero-Ponce, Y. / Barigye, S.J. / Thu, H.L.T. / Javier Torres, F. / Zambrano, C.H. / Muñiz Olite, J.L. / Cruz-Monteagudo, M. / Vivas-Reyes, R. / Infante, L.V. / Artiles Martínez, L.M.Language: InglésRepository: 61Subject: 17O-RMN / Activation entropy / Derivative indices / Discrete derivative / Free valence / GDIs / Reactivity / Resonance energy / Structural interpretation / Chemical binding / Conjugation / Entropy / Proton nuclear magnetic resonance / Quantitative study / Theoretical model / Writing / Algorithm / Chemistry / Computer graphics / Drug design / Drug / Algorithms / Pharmaceutical Preparations
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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: 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: Generalized molecular descriptors derived from event-based discrete derivativeAuthor: Martínez-Santiago O. / Cabrera R.M. / Marrero-Ponce Y. / Barigye S.J. / Le-Thi-Thu H. / Javier Torres F. / Zambrano C.H. / Yaber-Goenag I. / Cruz-Monteagudo M. / López Y.M. / Giménez F.P. / Torrens F.Language: InglésRepository: 61Subject: Atom-based derivative index / Discrete derivative / DIVATI / Event criterion / Fingerprint / Frequency matrix / PCA / QSAR/QSPR / TOMOCOMD-CARDD / Carbon / Halogen / Furan derivative / Algorithm / Atom / Chemical structure / Computer interface / Controlled study / Factor analysis / Hydrophobicity / Molecular biology / Priority journal / Quantitative structure property relation / Review / Chemical model / Chemistry / Software / Algorithms / Furans / Models, Chemical
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Title: Relational Agreement Measures for Similarity Searching of Cheminformatic Data SetsAuthor: Rivera-Borroto O.M. / García-De La Vega J.M. / Marrero-Ponce Y. / Grau R.Language: InglésRepository: 61Subject: Chemistry / Reliability / Similarity measures / Sorting and searching / Benchmarking / Nearest neighbor search / Four-nearest-neighbors / Molecular interpretation / No free lunch theorem / Performance metrices / Proximity measure / Similarity measure / Similarity Searching / Population statistics / Algorithm / Chemical database / Data mining / Information science / Procedures / Algorithms / Databases, Chemical / Informatics
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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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Title: Light-induced control of the spin distribution on Cu–dithiolene complexes: A correlated ab initio studyAuthor: Zapata-Rivera, J. / Calzado, C.J.Language: InglésRepository: 61
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