Documentos de Ponec R. | REDI

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Objetivos de Desarrollo Sostenible: "ODS 3: Salud y bienestar"

Subtipo de publicación

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Journal of Chemical Information and Computer Sciences(2)

International Journal of Pharmaceutics(1)

Journal of Computational Chemistry(1)

Journal of Computer-Aided Molecular Design(1)

Área temáticas

Química analítica(4)

Química física(3)

Química orgánica(3)

Ciencias de la computación(1)

Área de conocimiento

Química teórica(4)

Relación cuantitativa estructura-actividad(3)

Ciencias de la computación(2)

Mecánica cuántica(2)

Ciencia de materiales(1)

Objetivos de Desarrollo Sostenible

ODS 12: Producción y consumo responsables(7)

ODS 9: Industria, innovación e infraestructura(7)

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Palabras Claves

Molecular quantum similarity measures(2)

1-octanol/water partition coefficient(1)

Atomic shell approximation(1)

Chirality measures(1)

Identification of Active Molecular Sites Using Quantum-Self-Similarity Measures

Abstract: A novel approach to construct theoretical QSAR models is proposed. This technique, based on the syst

Palabras claves:

Amat L., Besalu E., Ponec R., Ramón Carbö-D̈orca

Molecular quantum similarity measures as an alternative to log P values in QSAR studies

Abstract: A new molecular descriptor of hydrophobicity based on molecular quantum similarity measures (MQSM),

Palabras claves:

1-octanol/water partition coefficient, Atomic shell approximation, Molecular quantum similarity measures, Promolecular densities, QSAR

Amat L., Ponec R., Ramón Carbö-D̈orca

Similarity approach to QSAR: Application to antimycobacterial benzoxazines

Abstract: The antimycobacterial activity in six series of substituted 3-phenyl-2H-benzoxazine-2,4(3H)-dithione

Palabras claves:

Benzoxazine, Mycobacterium, Quantum molecular similarity, Theoretical QSAR models, Tuberculostatics

Gallegos A., Ponec R., Ramón Carbö-D̈orca, Waisser K.

Simple linear QSAR models based on quantum similarity measures

Abstract: A novel QSAR approach based on quantum similarity measures was developed and tested in this paper. T

Palabras claves:

Amat L., Ponec R., Ramón Carbö-D̈orca

Quantum similarity approach to the characterization of molecular chirality

Abstract: In this paper we report the application of quantum similarity measures as a new means of quantitativ

Palabras claves:

Chirality measures, Molecular shape analysis, QShAR, Quantum holography, Quantum similarity measures

Amat L., Mezey P., Ponec R., Ramón Carbö-D̈orca

Molecular Basis of LFER. Modeling of the Electronic Substituent Effect Using Fragment Quantum Self-Similarity Measures

Abstract: A new approach allowing the theoretical modeling of the electronic substituent effect is proposed. T

Palabras claves:

Gironés X., Ponec R., Ramón Carbö-D̈orca

Molecular basis of quantitative structure-properties relationships (QSPR): A quantum similarity approach

Abstract: Since the dawn of quantitative structure-properties relationships (QSPR), empirical parameters relat

Palabras claves:

Log P, Molecular quantum similarity measures, Quantitative structure- properties relationships (QSPR), Substituent effect

Amat L., Ponec R., Ramón Carbö-D̈orca