Molecular quantum similarity and the fundamentals of QSAR

Accounts of Chemical Research

Volumn 35, Issue 5, 2002, Pages 289-295

  Besalú, Emili ^a   Gironés, Xavier ^a   Amat, Lluís ^a   Carbó Dorca, Ramon ^a  

^a UNIVERSITY OF GIRONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

STEROID;

ANIMAL; ARTICLE; CHEMISTRY; DENSITY; HUMAN; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM MECHANICS; QUANTUM THEORY; SPAIN; STOCHASTIC MODEL; REVIEW;

ANIMAL; HUMAN; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; QUANTUM THEORY; STEROIDS; SUPPORT, NON-U.S. GOV'T; ANIMALS; HUMANS;

EID: 0036001096     PISSN: 00014842     EISSN: None     Source Type: Journal    
DOI: 10.1021/ar010048x     Document Type: Article

References (63)

1. New QSAR techniques eyed for environmental assessments
2. Quantitative structure-activity relationships in drug design
3. Quantitative Structure-Property Relationships (QSPR)
4. Application of quantum mechanical parameters in quantitative structure-activity relationships
5. How similar is a molecule to another? An electron density measure of similarity between two molecular structures
6. Molecular similarity and quantum chemistry
7. Molecular quantum similarity: Theoretical framework, ordering principles, and visualization techniques
8. Quantum molecular similarity measures: Concepts, definitions, and applications to quantitative structure-property relationships
9. Quantum molecular similarity: Theory and applications to the evaluation of molecular properties, biological activities and toxicity
10. Molecular quantum similarity in QSAR and drug design
11. Quantum Quantitative Structure-Activity Relationships (QQSAR): A comprehensive discussion based on inward matrix products, employed as a tool to find approximate solutions of strictly positive linear systems and providing s QSAR-quantum similarity measures connection
12. Application of molecular quantum similarity to QSAR
13. Molecular quantum similarity studies as an alternative to log P values in QSAR studies
14. Molecular basis of Quantitative Structure-Properties Relationships (QSPR): A quantum similarity approach
15. Quantum similarity approach to the characterization of molecular chirality
16. Quantum similarity
17. Quantification of the influence of single point mutations on haloalkane dehalogenase activity: A molecular quantum similarity study
18. Quantum similarity QSAR: Study of inhibitors binding to thrombin, trypsin and factor Xa, including a comparison with CoMFA and CoMSIA methods
19. Use of electron-electron repulsion energy as a molecular descriptor in QSAR and QSPR
20. Atomic shell approximation: Electron density fitting algorithm restricting coefficients to positive values
21. Quantum similarity measures under atomic shell approximation: First-order density fitting using elementary jacobi rotations
22. Fitted electronic density functions from H to Rn for use in quantum similarity measures: Cis-diamminedichloroplatinum(II) complex as an application example
23. On Quantum Molecular Similarity Measures (QMSM) and Indices (QMSI)
24. An application of the molecular quantum similarity: Ordering of some properties of the hexanes
25. Stochastic transformation of quantum similarity matrixes and their use in quantum QSAR (QQSAR) models
26. Molecular Quantum Similarity Measures as Descriptors for Quantum QSAR
27. Quantum Molecular Similarity Measures (QMSM) as a natural way leading towards a Theoretical Foundation of Quantitative Structure-Activity Relationships (QSPR)
28. Inward matrix products: Extensions and applications to quantum mechanical foundations of QSAR
29. Autocorrelation of molecular surface properties for modeling corticosteroid binding globulin and cytosolic Ah receptor activity by neural networks
30. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
31. Three-Dimensional quantitative structure-activity relationships from tuned molecular quantum similarity measures. Prediction of the corticosteroid-binding globulin binding affinity for a steroid family
32. Transport of steroid hormones: Binding of 21 endogeneus steroids to both testosterone-binding globuline and corticosteroid-binding globuline in human plasma
33. Partial least squares projections to latent structures (PLS) in chemistry
34. Unsupervised forward selection: A method for eliminating redundant variables
35. Cross-validatory estimation of the number of components in factor and principal component models
36. Identification of active molecular sites using quantum self-similarity measures
37. An introduction to QSAR methodology
38. TGSA: A molecular superposition program based on topo-geometrical considerations
39. Statistical validation of QSAR results
40. Chemical graphs: Looking back and glimpsing ahead
41. Development of 3-dimensional molecular descriptors
42. A graph-theoretical approach to structure-property relationship
43. Graph theory and molecular orbitals
44. Topological quantum similarity indices and their use in QSAR: Application to several families of antimalarial compounds
45. The relationship between variable selection and data augmentation and a method for prediction
46. Quantitative structure-activity relationship studies of progesterone receptor binding steroids
47. Linear-model selection by cross-validation
48. Fast computation of cross-validated properties in full linear leave-many-out procedures