Documentos de César R. García-Jacas | REDI

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Área de conocimiento: "Ingeniería química"

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Current Drug Metabolism(1)

Molecular Diversity(1)

Molecular Informatics(1)

Physical Chemistry Chemical Physics(1)

Área temáticas

Química orgánica(2)

Ciencias de la computación(1)

Farmacología y terapéutica(1)

Medicina y salud(1)

Programación informática, programas, datos, seguridad(1)

Área de conocimiento

Ciencias de la computación(1)

Optimización matemática(1)

Química teórica(1)

Objetivos de Desarrollo Sostenible

ODS 9: Industria, innovación e infraestructura(4)

ODS 12: Producción y consumo responsables(3)

ODS 3: Salud y bienestar(2)

ODS 4: Educación de calidad(2)

ODS 17: Alianzas para lograr los objetivos(1)

Año de Publicación

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Palabras Claves

3D Three-linear and four-linear indices(1)

3D molecular descriptors(1)

Aggregation operators(1)

Computational program(1)

Cramer's steroid(1)

GOWAWA Aggregation Operator-based Global Molecular Characterizations: Weighting Atom/bond Contributions (LOVIs/LOEIs) According to their Influence in the Molecular Encoding

Abstract: A different perspective to compute global weighted definitions of molecular descriptors from the con

Palabras claves:

3D molecular descriptors, Aggregation operators, data fusion, LOEIs, LOVIs, OWA aggregation operator, OWAWA aggregation operator, QuBiLS-MIDAS, WA aggregation operator

César R. García-Jacas, Cortés-Guzmán F., García-González L.A., José Suárez-Lezcano, Lisset Cabrera-Leyva, Yovani Marrero-Ponce

IMMAN: free software for information theory-based chemometric analysis

Abstract: Abstract: The features and theoretical background of a new and free computational program for chemom

Palabras claves:

chemometric analysis, classification, Computational program, feature selection, IMMAN, Information-theoretic function

César R. García-Jacas, Pérez-Giménez F., Stephen Jones Barigye, Urias R.W.P., Valdés-Martiní J.R., Yovani Marrero-Ponce

Predicting reactive sites with quantum chemical topology: Carbonyl additions in multicomponent reactions

Abstract: Quantum Chemical Topology (QCT) is a well established structural theoretical approach, but the devel

Palabras claves:

Carpio-Martínez P., César R. García-Jacas, Cortés-Guzmán F., Ramírez-Palma D.I.

N-linear algebraic maps for chemical structure codification: A suitable generalization for atom-pair approaches?

Abstract: The present manuscript introduces, for the first time, a novel 3D-QSAR alignment free method (QuBiLS

Palabras claves:

3D Three-linear and four-linear indices, aggregation operator, Cramer's steroid, N-tuple simple stochastic and mutual probability matrices, N-tuple spatial-(Dis)similarity matrix, Principal Component Analysis, QSAR, QuBiLS-MIDAS N-tuples, Shannon entropy, ToMoCoMD-CARDD, Variability analysis

César R. García-Jacas, Olivero-Verbel J., Rivera-Borroto O.M., Stephen Jones Barigye, Valdés-Martiní J.R., Yovani Marrero-Ponce