Molecular similarity-based estimation of properties: A comparison of three structure spaces

Journal of Molecular Graphics and Modelling

Volumn 20, Issue 1, 2001, Pages 95-109

  Gute, Brian D ^a   Basak, Subhash C ^a  

^a UNIVERSITY OF MINNESOTA DULUTH   (United States)

Author keywords

Atom pairs; Hierarchical QSAR; Molecular similarity; Property estimation; Structure space; Topological indices

Indexed keywords

ATOMS; CHEMICAL ANALYSIS; CHEMICALS; TOPOLOGY; VAPOR PRESSURE;

LIPOPHILICITY;

MOLECULAR STRUCTURE;

CHEMICAL COMPOUND;

ANALYTIC METHOD; ARTICLE; ATOMIC PARTICLE; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; COMPARATIVE STUDY; LIPOPHILICITY; MEDICOLEGAL ASPECT; MOLECULAR MODEL; PRESSURE; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STRUCTURE ANALYSIS; TOXICITY TESTING;

MODELS, MOLECULAR; MOLECULAR STRUCTURE;

EID: 0034784186     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1093-3263(01)00104-8     Document Type: Article

References (48)

1. 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
2. A comparative study of molecular similarity, statistical and neural network methods for predicting toxic modes of action of chemicals
3. A characterization of molecular similarity methods for a property prediction
4. Molecular similarity and risk assessment: Analog selection and property estimation using graph invariants
5. Molecular similarity and estimation of molecular properties
6. Estimation of lipophilicity from molecular structural similarity
7. Predicting mutagenicity of chemicals using topological and quantum chemical parameters: A similarity based study
8. Use of graph-theoretic parameters in predicting inhibition of microsomal p-hydroxylation of aniline by alcohols: A molecular similarity approach
9. Characterization of the molecular similarity of chemicals using topological invariants
10. Use of graph invariants in QMSA and predictive toxicology
11. Structure-activity relationships: Criteria for predicting the carcinogenic activity of chemical compounds
12. Definitive relationships among chemical structure, carcinogeniocity, and mutagenicity for 301 chemicals tested by the U.S. NTP
13. Computer prediction of possible toxic action from chemical structure: The DEREK system
14. Use of topological space and property space in selecting structural analogs
15. Determining structural similarity of chemicals using graph-theoretic indices
16. Development and application of molecular similarity methods: Using nonempirical parameters
17. Quantitative comparison of five molecular structure spaces in selecting analogs of chemicals
18. A comparative study of topological and geometrical parameters in estimating normal boiling point and octanol/water partition coefficient
19. OW) with algorithmically derived variables
20. Use of topostructural, topochemical, and geometric parameters in the prediction of vapor pressure: A hierarchical QSAR approach
21. ASTER: An integration of the AQUIRE data base and the QSAR system for use in ecological risk assessments
22. Structural determination of paraffin boiling points
23. On characterization of molecular branching
24. Molecular connectivity V: Connectivity series applied to density
25. Information theory, distance matrix and molecular branching
26. Discrimination of isomeric structures using information theoretic topological indices
27. Study of the structure-function relationship of pharmacological and toxicological agents using information theory
28. Molecular topology and narcosis: A quantitative structure-activity relationship (QSAR) study of alcohols using complementary information content (CIC)
29. Neighborhood complexities and symmetry of chemical graphs and their biological applications
30. Highly discriminating distance-based topological index
31. Topological indices based on topological distances in molecular graphs
32. Chemical graphs. Part 48. Topological index J for heteroatom-containing molecules taking into account periodicities of element properties
33. Characterization of molecular structures using topological indices
34. Information theoretic indices of neighborhood complexity and their applications
35. A new approach for devising local graph invariants: Derived topological indices with low degeneracy and good correlation ability
36. Atom pairs as molecular features in structure-activity studies: Definition and applications
37. Tolerance space and molecular similarity
38. Estimation of normal boiling points of haloalkanes using molecular similarity
39. Use of graph invariants, volume and total surface area in predicting boiling point of alkanes
40. Use of graph theoretic parameters in risk assessment of chemicals
41. Molecular similarity based estimation of properties: A comparison of structure spaces and property spaces
42. A hierarchical approach to the development of QSAR models using topological, geometrical and quantum chemical parameters