Chemical Descriptors Library: Descriptors index
Client Algorithms

Descriptors

Descriptor calculation and selection are between the most common task for QSAR analysis. When correlating molecular structures with a physico and/or biological process, the description of the structures becomes a fundamental step.
The following table show the descriptors provided by CDL and their classification.

Table 1:Supported descriptors
GroupDescriptor
Constitutional
  1. molecular weight
  2. average molecular weight
  3. sum of Sanderson electronegativities 1
  4. sum of Sanderson electronegativities 2
  5. sum of Burden electronegativities
  6. number of non hydrogen atoms
  7. number of non hydrogen bonds
  8. number of multiple bonds
  9. sum of Bondi Van der Waals atomic volumes
  10. mean Bondi Van der Waals atomic volumes
  11. mean Sanderson electronegativities 1
  12. mean Sanderson electronegativities 2
  13. number of rings (smalles set of smallest rings)
  14. number of double bonds
  15. number of triple bonds
  16. number of aromatic bonds
  17. number of C atoms
  18. number of H atoms
  19. number of N atoms
  20. number of O atoms
Topological
  1. information index on size
  2. total information index on atomic composition
  3. mean information index on atomic composition
  4. simple topological index
  5. harmonic topological index
  6. geometric topological index
  7. total structure connectivity index
  8. simple ramification number
  9. first Zagreb index (Gutman index)
  10. first Zagreb index on valence
  11. second Zagreb index
  12. second Zagreb index on valence
  13. quadratic index
  14. superdentic index
  15. graph distance index
  16. polarity number
  17. Wiener index
  18. mean Wiener index
  19. log of the product of the sum of the rows of the distance matrix
  20. average vertex distance degree
  21. mean square distance index
  22. topological radius
  23. topological diameter
  24. eccentricity
  25. average atom eccentricity
  26. eccentric
  27. Schultz molecular topological index
  28. Schultz molecular topological index by valence
  29. Gutman molecular topological index
  30. Gutman molecular topological index by valence
  31. valence average topological distance
  32. Xu index
  33. Harary index
  34. first Mohar index
  35. second Mohar index
  36. quasi Wiener index
  37. spanning tree number
  38. hyper distance path index
  39. Balaban distance connectivity index J
  40. Modified Balaban distance connectivity index Jt
  41. Barysz index
BCUT
  1. lowest eigenvalue from burden matrix
  2. highest eigenvalue from burden matrix
  3. lowest eigenvalue from modified burden matrix
  4. highest eigenvalue from modified burden matrix
Autocorrelation
  1. PEOE fragment autocorrelation
Charge descriptors
  1. total charge
  2. topological charge index lag 0
  3. Minimum PEOE eigenvalue
  4. Maximum PEOE eigenvalue
  5. Maximum C PEOE charge
  6. Minimum C PEOE charge
  7. Maximum N PEOE charge
  8. Minimum N PEOE charge
  9. Maximum O PEOE charge
  10. Minimum O PEOE charge

Copyright (c) Vladimir Josef Sykora & Morphochem AG 2003
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