Novel Chirality Descriptors Derived from Molecular Topology
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Summary
The novel chirality descriptors of molecular structure should find their applications in QSAR studies and related investigations of molecular sdatasets as well as the comparative molecular field analysis applied to the same dataset.
- Type
- article
- Published
- 2001-05-15
- Cited by
- 114
- References
- 40
- OpenAlex
- https://openalex.org/W2027815353
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:206874370
Keywords
Chirality (physics), Quantitative structure–activity relationship, Molecular descriptor, Molecular graph, Enantiomer
References
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- Topological Approach to Drug Design
- A Differential Molecular Connectivity Index
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- Determination of Topological Equivalence in Molecular Graphs from the Topological State
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- Novel Variable Selection Quantitative Structure-Property Relationship Approach Based on the k-Nearest-Neighbor Principle
- Three-dimensional structure-activity relationships.
- Prediction of properties of chiral compounds by molecular topology.
- Novel Indices for the Topological Complexity of Molecules
- Characterization of molecular branching
- Atom pairs as molecular features in structure-activity studies: definition and applications
- Quantitative Structure−Activity Relationship Modeling of Dopamine D1 Antagonists Using Comparative Molecular Field Analysis, Genetic Algorithms−Partial Least-Squares, and K Nearest Neighbor Methods
- Applications of the radius-diameter diagram to the classification of topological and geometrical shapes of chemical compounds
- Isomer discrimination by topological information approach
- Three-dimensional quantitative similarity-activity relationships (3D QSiAR) from SEAL similarity matrices.
- Cross-validated R2-guided region selection for comparative molecular field analysis: a simple method to achieve consistent results.
- Counts of all walks as atomic and molecular descriptors
- Structure-based alignment and comparative molecular field analysis of acetylcholinesterase inhibitors.
Cited by
- Global analysis of large-scale chemical and biological experiments.
- Kernel methods in biochemical informatics and applications to DNA repair research
- Prediction of enantiomeric selectivity in chromatography. Application of conformation-dependent and conformation-independent descriptors of molecular chirality.
- Novel global and local 3D atom-based linear descriptors of the Minkowski distance matrix: theory, diversity–variability analysis and QSPR applications
- Construcción QSAR de redes complejas de compuestos de interés en Química Farmacéutica, Microbiología y Parasitología
- Relative chirality index: a novel approach to the characterization of molecular chirality.
- Automated Identification and Classification of Stereochemistry: Chirality and Double Bond Stereoisomerism
- Methods of studies on quantitative structure–activity relationships for chiral compounds
- Overall Molecular Descriptors. 3. Overall Zagreb Indices
- Development of kNN QSAR Models for 3-Arylisoquinoline Antitumor Agents
- QSAR study of anticoccidial activity for diverse chemical compounds: prediction and experimental assay of trans-2-(2-nitrovinyl)furan.
- Exploring enantioselective molecular recognition mechanisms with chemoinformatic techniques.
- Numerical Characterization of Molecular Chirality of Organic Compounds
- Topochemical Models for Prediction of Anti-HIV Activity of 4-Benzyl Pyridinone Derivatives
- Topological Mapping of Bidentate Ligands: A Fast Approach for Screening Homogeneous Catalysts
- Markovian Backbone Negentropies: Molecular descriptors for protein research. I. Predicting protein stability in Arc repressor mutants
- New Quantum Mechanics-Based Three-Dimensional Molecular Descriptors for Use in QSSR Approaches: Application to Asymmetric Catalysis
- On reformulated Zagreb indices
- Total and local (atom and atom type) molecular quadratic indices: significance interpretation, comparison to other molecular descriptors, and QSPR/QSAR applications.
- Data mining and enantiophore studies on chiral stationary phases used in HPLC separation.
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