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Pattern recognition study of QSAR substituent descriptors
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Electrical Effect Substituent Constants for Correlation Analysis
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ChemInform Abstract: STRUCTURE‐ACTIVITY STUDY OF β‐ADRENERGIC AGENTS USING THE SIMCA METHOD OF PATTERN RECOGNITION
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Substituent Constants for Correlation Analysis in Chemistry and Biology.
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Derivation and Significance of Valence Molecular Connectivity
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Use of Dipole Moment as a Parameter in Drug–Receptor Interaction and Quantitative Structure–Activity Relationship Studies
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Examination of the interrelationship between aliphatic group dipole moment and polar substituent constants
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Multidimensional Pharmacochemistry. Design of Safer Drugs.
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Indexes of molecular shape from chemical graphs
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Some Critical Remarks Concerning the Inductive Parameter σ I Part III: Parametrization of the Ortho Effect in Benzoic Acids and Phenols
inferredcites →https://doi.org/10.1002/qsar.19840030306openalex-snapshot
Some Critical Remarks Concerning the Inductive Parameter σI Part IV: Parametrization of the Ortho Effect in Anilines and Pyridines
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Shape Indexes of Orders One and Three from Molecular Graphs
inferredcites →https://doi.org/10.1002/qsar.19860050104openalex-snapshot
Physical Factors Contributing to Hydrophobic Constant π
inferredcites →https://doi.org/10.1002/qua.560160309openalex-snapshot
Possible connection between lipophilicity and steric substituent constants
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Correlation Analysis in Chemistry
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A Critical Compilation of Substituent Constants
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The upsilon steric parameter — definition and determination
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Parachors in drug design
inferredcites →https://doi.org/10.1016/0095-8522(57)90043-0openalex-snapshot
Steric effects in organic chemistry
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Advances in drug research vol. 16
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STERIC EFFECTS IN ORGANIC CHEMISTRY
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Development and Application of New Steric Substituent Parameters in Drug Design
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Theoretical studies of the inductive effect - 3. A thereotical scale of field parameters
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Substituent effects on C-13 chemical shifts in aliphatic and aromatic series. Proposal of new inductive substitutent parameter (ι; iota) and the application
inferredcites →https://doi.org/10.1016/s0040-4039(01)95274-8openalex-snapshot
Effects of fixed substituents upon substituent chemical shifts of the C-1 atom in m- and p-disubstituted benzenes. Correlation with inductive substituent parameter
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The Parachors of Organic Compounds. An Interpretation and Catalogue.
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Partition coefficients and their uses
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Substituent effects on chemical reactivity. Improved evaluation of field and resonance components
inferredcites →https://doi.org/10.1021/ja00398a607openalex-snapshot
Correction. BC(DEF) Parameters. 1. The Intrinsic Dimensionality of Intermolecular Interactions in the Liquid State
inferredcites →https://doi.org/10.1021/ja00526a013openalex-snapshot
BC(DEF) parameters. 1. The intrinsic dimensionality of intermolecular interactions in the liquid state
inferredcites →https://doi.org/10.1021/ja01018a024openalex-snapshot
Field and resonance components of substituent effects
inferredcites →https://doi.org/10.1021/ja01062a035openalex-snapshot
p-σ-π Analysis. A Method for the Correlation of Biological Activity and Chemical Structure
inferredcites →https://doi.org/10.1021/ja01481a027openalex-snapshot
Quantitative Separation of Hyperconjugation Effects from Steric Substituent Constants
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Structure-activity study of .beta.-adrenergic agents using the SIMCA method of pattern recognition
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Physicochemical-activity relations in practice. 1. Rational and self-consistent data bank
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Strategy in drug design. Cluster anlysis as an aid in the selection of substituents
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Peptide quantitative structure-activity relationships, a multivariate approach
inferredcites →https://doi.org/10.1021/jo00180a002openalex-snapshot
Substituent electronegativity parameters
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Cross-Validatory Estimation of the Number of Components in Factor and Principal Components Models
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Can Molecular Connectivity Serve as a Steric Parameter in Quantitative Structure-Activity Relationships?
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Additive physical properties. II. Molar volume as an additive property
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Anti-Inflammatory Steroids, Lysosomal Stabilization and Parachor
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Quantitative drug design studies. II. Development and application of new electronic substituent parameters.
inferredcites →https://doi.org/10.1248/cpb.24.1799openalex-snapshot
Van der Waals volume and the related parameters for hydrophobicity in structure-activity studies.
inferredcites →https://doi.org/10.1248/cpb.25.926openalex-snapshot
Use of van der Waals volume in structure-activity studies.
inferredcites →https://doi.org/10.1248/cpb.29.3073openalex-snapshot
Utility of the substituent entropy constants .SIGMA.s.DEG. in the studies of quantitative structure-activity relationships.
inferredcites →https://doi.org/10.1515/9783112706992openalex-snapshot
Theoretical Drug Design Methods
inferredcites →https://doi.org/10.3891/acta.chem.scand.37b-0047openalex-snapshot
Multivariate Data Analysis of Substituent Descriptors.
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Modelling Structure‐Activity Relationships
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Computer‐Assisted Library Design
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Experimental Design in Synthesis Planning and Structure‐Property Correlations
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Multivariate Data Analysis of Chemical and Biological Data
inferred← citeshttps://doi.org/10.1002/9783527615452.ch5openalex-snapshot
Statistical Validation of QSAR Results
inferred← citeshttps://doi.org/10.1002/9783527615674.ch3openalex-snapshot
Rational Use of Chemical and Sequence Databases
inferred← citeshttps://doi.org/10.1002/cem.867openalex-snapshot
QSAR study of β‐lactam antibiotic efflux by the bacterial multidrug resistance pump AcrB
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The History of Drug Research: From Hansch to the Present
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Molecular Similarity Determination of Heteroaromatics Using CoMFA and Multivariate Data Analysis
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Test Series Selection from Nonlinear Neural Mapping
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Molecular Similarity Determination of Heteroaromatic Ring Fragments Using GRID and Multivariate Data Analysis
inferred← citeshttps://doi.org/10.1002/qua.21702openalex-snapshot
Quantitative structure‐antibacterial activity relationship modeling using a combination of piecewise linear regression‐discriminant analysis (I): Quantum chemical, topographic, and topological descriptors
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Multivariate data modeling of new steric, topological and CoMFA-derived substituent parameters
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Quantitative structure-pharmacokinetic/pharmacodynamic relationship for fluoroquinolones
inferred← citeshttps://doi.org/10.1007/s11458-009-0102-zopenalex-snapshot
QSAR study on fluoroquinolones as antibacterial agents active for Pseudomonas aeruginosa
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[30] Pattern recognition methods in rational drug design
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Substituent Groups
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Quantitative Approaches to Structure–Activity Relationships
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Substituent Groups
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Genetic Selection of Aromatic Substituents for Designing Test Series
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Adaptive Resonance Theory Based Neural Networks Explored for Pattern Recognition Analysis of QSAR data
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A New Nonlinear Neural Mapping Technique for Visual Exploration of QSAR Data
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QUANTITATIVE APPROACHES TO STRUCTURE–ACTIVITY RELATIONSHIPS
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A QSERR study on enantioselective separation of enantiomeric sulphoxides
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Pattern recognition study of structure–activity relationship of halophenols and halonitrophenols against fungus T. mentagrophytes
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Combinatorial chemistry for the generation of molecular diversity and the discovery of bioactive leads
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High in Vivo Stability of 64Cu-Labeled Cross-Bridged Chelators Is a Crucial Factor in Improved Tumor Imaging of RGD Peptide Conjugates
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ART 2-A for Optimal Test Series Design in QSAR
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Using Artificial Neural Networks To Classify the Activity of Capsaicin and Its Analogues
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Understanding the role of carbamate reactivity in fatty acid amide hydrolase inhibition by QM/MM mechanistic modelling
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A comparison of quantitative structure-activity relationships for the effect of benzoic and cinnamic acids on Listeria monocytogenes using multiple linear regression, artificial neural network and fuzzy systems
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Determination of Lipophilicity and Hydrogen-bond Donor Acidity of Bioactive Sulphonyl-containing Compounds by Reversed-phase HPLC and Centrifugal Partition Chromatography and their Application to Structure-activity Relations
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Structure-Activity Relationship of Fluoroquinolones AgainstK. pneumoniae
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QSAR, Complex Networks, Principal Components and Partial Order Analysis of Drug Cardiotoxicity with Proteome Mass- Spectra Topological Indices
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