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A Comparative Study of Topological and Geometrical Parameters in Estimating Normal Boiling Point and Octanol/Water Partition Coefficient
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/etc.5620110703openalex-snapshot
Prediction of octanol/water partition coefficient (KOW) with algorithmically derived variables
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Discrimination of isomeric structures using information theoretic topological indices
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A Comparison of Some Measures for the Determination of Inter‐Molecular Structural Similarity Measures of Inter‐Molecular Structural Similarity
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A relationship between the sizes and energies of localized molecular orbitals. I. A study of selected first‐row hydrides
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Nonempirical approach to structure-activity studies
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A graph theoretical approach to structure-property and structure-activity correlations
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On the three-dimensional wiener number
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Optimal characterization of structure for prediction of properties
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Predicting properties of molecules using graph invariants
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Highly discriminating distance-based topological index
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Computational Chemical Graph Theory
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Predicting mutagenicity of chemicals using topological and quantum chemical parameters: A similarity based study
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Molecular connectivity in structure-activity analysis
inferredcites →https://doi.org/10.1016/0166-1280(94)04072-zopenalex-snapshot
A rationale for the topological approach to chemistry
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Determining structural similarity of chemicals using graph-theoretic indices
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Use of graph theoretic parameters in risk assessment of chemicals
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A characterization of molecular similarity methods for property prediction
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A graph-theoretic approach to predicting molecular properties
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NEIGHBORHOOD COMPLEXITIES AND SYMMETRY OF CHEMICAL GRAPHS AND THEIR BIOLOGICAL APPLICATIONS
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Similarity searching on CAS Registry substances. 1. Global molecular property and generic atom triangle geometric searching
inferredcites →https://doi.org/10.1021/ci00018a007openalex-snapshot
Application of graph theoretical parameters in quantifying molecular similarity and structure-activity relationships
inferredcites →https://doi.org/10.1021/ci00021a016openalex-snapshot
Correlation between Structure and Normal Boiling Points of Haloalkanes C1-C4 Using Neural Networks
inferredcites →https://doi.org/10.1021/ci00025a004openalex-snapshot
Molecular Similarity and Estimation of Molecular Properties
inferredcites →https://doi.org/10.1021/ci00046a002openalex-snapshot
Atom pairs as molecular features in structure-activity studies: definition and applications
inferredcites →https://doi.org/10.1021/ed061p939openalex-snapshot
The molecular structure conundrum: Can classical chemistry be reduced to quantum chemistry?
inferredcites →https://doi.org/10.1021/j100329a035openalex-snapshot
Linear solvation energy relationship. 46. An improved equation for correlation and prediction of octanol/water partition coefficients of organic nonelectrolytes (including strong hydrogen bond donor solutes)
inferredcites →https://doi.org/10.1021/ja00856a001openalex-snapshot
Characterization of molecular branching
inferredcites →https://doi.org/10.1021/ja01193a005openalex-snapshot
Structural Determination of Paraffin Boiling Points
inferredcites →https://doi.org/10.1023/a:1016064003554openalex-snapshot
Predicting Blood-Brain Transport of Drugs: A Computational Approach
inferredcites →https://doi.org/10.1063/1.434593openalex-snapshot
Information theory, distance matrix, and molecular branching
inferredcites →https://doi.org/10.1080/10629369408028840openalex-snapshot
Integration of Graph Theory and Quantum Chemistry for Structure-Activity Relationships
inferredcites →https://doi.org/10.1080/10629369408233985openalex-snapshot
Molecular Similarity and Risk Assessment: Analog Selection and Property Estimation Using Graph Invariants
inferredcites →https://doi.org/10.1080/10629369508050153openalex-snapshot
Tolerance Space and Molecular Similarity
inferredcites →https://doi.org/10.1248/cpb.25.926openalex-snapshot
Use of van der Waals volume in structure-activity studies.
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Mode of Action and the Assessment of Chemical Hazards in the Presence of Limited Data: Use of Structure-Activity Relationships (SAR) under TSCA, Section 5
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Topological indices based on topological distances in molecular graphs
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Internal Test Sets Studies in a Group of Antimalarials
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