Abstract
A descriptor calculated with the so-called correlation weights of local graph invariants has been suggested. As local graph invariants, Morgan vertex degrees of zero, first, and second order, and the so-called Nearest Neighboring Codes, have been used. The numerical values of the correlation weights have been calculated by the optimization procedure, which leads to an as large as possible correlation coefficient between hydrophobicity (logP, octanol/water) and the above descriptor values, on the training set. The predictive ability of such correlation has been tested with structures of the test set, the best model being obtained by means of the correlation weighing of the Nearest Neighboring Codes.
| Original language | English |
|---|---|
| Pages (from-to) | 37-48 |
| Number of pages | 12 |
| Journal | Cellulose Chemistry and Technology |
| Volume | 39 |
| Issue number | 1-2 |
| Publication status | Published - Jan 2005 |
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Keywords
- Codes
- Correlation weight
- Graph invariant
- Hydrophobicity
- MLR
- QSPRs
ASJC Scopus subject areas
- Materials Science (miscellaneous)
Cite this
QSPR-modelling of octanol/water partition coefficient by means of the nearest neighboring codes correlation weighing. / Toropov, A. A.; Nurgaliev, I. N.; Balakhonenko, O. I.; Voropaeva, N. L.; Ruban, I. N.; Rashidova, S. Sh.
In: Cellulose Chemistry and Technology, Vol. 39, No. 1-2, 01.2005, p. 37-48.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - QSPR-modelling of octanol/water partition coefficient by means of the nearest neighboring codes correlation weighing
AU - Toropov, A. A.
AU - Nurgaliev, I. N.
AU - Balakhonenko, O. I.
AU - Voropaeva, N. L.
AU - Ruban, I. N.
AU - Rashidova, S. Sh
PY - 2005/1
Y1 - 2005/1
N2 - A descriptor calculated with the so-called correlation weights of local graph invariants has been suggested. As local graph invariants, Morgan vertex degrees of zero, first, and second order, and the so-called Nearest Neighboring Codes, have been used. The numerical values of the correlation weights have been calculated by the optimization procedure, which leads to an as large as possible correlation coefficient between hydrophobicity (logP, octanol/water) and the above descriptor values, on the training set. The predictive ability of such correlation has been tested with structures of the test set, the best model being obtained by means of the correlation weighing of the Nearest Neighboring Codes.
AB - A descriptor calculated with the so-called correlation weights of local graph invariants has been suggested. As local graph invariants, Morgan vertex degrees of zero, first, and second order, and the so-called Nearest Neighboring Codes, have been used. The numerical values of the correlation weights have been calculated by the optimization procedure, which leads to an as large as possible correlation coefficient between hydrophobicity (logP, octanol/water) and the above descriptor values, on the training set. The predictive ability of such correlation has been tested with structures of the test set, the best model being obtained by means of the correlation weighing of the Nearest Neighboring Codes.
KW - Codes
KW - Correlation weight
KW - Graph invariant
KW - Hydrophobicity
KW - MLR
KW - QSPRs
UR - http://www.scopus.com/inward/record.url?scp=28844467693&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=28844467693&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:28844467693
VL - 39
SP - 37
EP - 48
JO - Cellulose Chemistry and Technology
JF - Cellulose Chemistry and Technology
SN - 0576-9787
IS - 1-2
ER -