InChI-based optimal descriptors: QSAR analysis of fullerene(C60)-based HIV-1 PR inhibitors by correlation balance.

摘要

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, r(2)=0.9769, q(2)(LOO)=0.9646, s=0.099, F=254 (subtraining set); n=7, r(2)=0.7616, s=0.681, F=16 (calibration set); n=5, r(2)=0.9724, s=0.271, F=106, R(m)(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.