Novel 2D TOMOCOMD-CARDD molecular descriptors: atom-based stochastic and non-stochastic bilinear indices and their QSPR applications

DOI10.1007/S10910-008-9389-0MaRDI QIDQ552009zbMATH OpenOpenAlexWikidataFDO

Authors Yovani Marrero-Ponce, Francisco Torrens, Ramón García-Domenech, Sadiel E. Ortega-Broche, Vicente Romero Zaldivar

Publication date 21 July 2011

Published in Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1007/s10910-008-9389-0

zbMATH Keywords

genetic algorithm\texttt{TOMOCOMD-CARDD} softwarenon-stochastic and stochastic atom-based bilinear indicesoctane isomersphysicochemical propertiesQSPR model

Mathematics Subject Classification ID

Computing methodologies and applications (68U99) Applications of statistics to physics (62P35) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Recommendations

• 3D-chiral (2.5) atom-based TOMOCOMD-CARDD descriptors: theory and QSAR applications to central chirality codification
• Novel global and local 3D atom-based linear descriptors of the Minkowski distance matrix: theory, diversity-variability analysis and QSPR applications
• A Novel Topological Descriptor Based on the Expanded Wiener index: Applications to QSPR/QSAR Studies
• Graph irregularity indices used as molecular descriptors in QSPR studies
• scientific article; zbMATH DE number 2215879
• A selection method for molecular descriptors and QSPR equations
• Fragmental descriptors with labeled atoms and their application in QSAR/QSPR studies
• On quantum molecular similarity measures (QMSM) and indices (QMSI)
• Comparative study on structural sensitivity of eigenvalue-based molecular descriptors
• QSAR and the ultimate molecular descriptor: The shape of electron density clouds

Cited in

(8)

• Simple stochastic fingerprints towards mathematical modelling in biology and medicine. I: The treatment of coccidiosis
• LEGO-based generalized set of two linear algebraic 3D bio-macro-molecular descriptors: theory and validation by QSARs
• 3D-chiral (2.5) atom-based TOMOCOMD-CARDD descriptors: theory and QSAR applications to central chirality codification
• Nucleotide's bilinear indices: novel bio-macromolecular descriptors for bioinformatics studies of nucleic acids. I: Prediction of paromomycin's affinity constant with HIV-1 \(\Psi\)-RNA packaging region
• Novel global and local 3D atom-based linear descriptors of the Minkowski distance matrix: theory, diversity-variability analysis and QSPR applications
• New spectral indices for molecule description
• Novel atom-type-based topological descriptors for simultaneous prediction of gas chromatographic retention indices of saturated alcohols on different stationary phases
• DRAGON software: an easy approach to molecular descriptor calculations

Describes a project that uses

Uses Software

• ToMoCoMD-CARDD

This page was built for publication: Novel 2D TOMOCOMD-CARDD molecular descriptors: atom-based stochastic and non-stochastic bilinear indices and their QSPR applications

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q552009)