TY - JOUR
T1 - InChI-based optimal descriptors
T2 - QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors by correlation balance
AU - Toropov, Andrey A.
AU - Toropova, Alla P.
AU - Benfenati, Emilio
AU - Leszczynska, Danuta
AU - Leszczynski, Jerzy
PY - 2010/4
Y1 - 2010/4
N2 - The International Chemical Identifier (InChI) has been used to construct InChI-based optimal descriptors to model the binding affinity for fullerene[C60]-based inhibitors of human immunodeficiency virus type 1 aspartic protease (HIV-1 PR). Statistical characteristics of the one-variable model obtained by the balance of correlations are as follows: n = 8, r2 = 0.9769, q2
LOO = 0.9646, s = 0.099, F = 254 (subtraining set); n = 7, r2 = 0.7616, s = 0.681, F = 16 (calibration set); n = 5, r2 = 0.9724, s = 0.271, F = 106, Rm
2 = 0.9495 (test set). Predictability of this approach has been checked with three random splits of the data: into the subtraining set, calibration set, and test set.
AB - The International Chemical Identifier (InChI) has been used to construct InChI-based optimal descriptors to model the binding affinity for fullerene[C60]-based inhibitors of human immunodeficiency virus type 1 aspartic protease (HIV-1 PR). Statistical characteristics of the one-variable model obtained by the balance of correlations are as follows: n = 8, r2 = 0.9769, q2
LOO = 0.9646, s = 0.099, F = 254 (subtraining set); n = 7, r2 = 0.7616, s = 0.681, F = 16 (calibration set); n = 5, r2 = 0.9724, s = 0.271, F = 106, Rm
2 = 0.9495 (test set). Predictability of this approach has been checked with three random splits of the data: into the subtraining set, calibration set, and test set.
KW - Correlation balance
KW - Fullerene
KW - HIV-1 PR
KW - InChI
KW - Optimal descriptor
KW - QSAR
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U2 - 10.1016/j.ejmech.2009.12.037
DO - 10.1016/j.ejmech.2009.12.037
M3 - Article
C2 - 20116899
AN - SCOPUS:77649178981
VL - 45
SP - 1387
EP - 1394
JO - European Journal of Medicinal Chemistry
JF - European Journal of Medicinal Chemistry
SN - 0223-5234
IS - 4
ER -