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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: 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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