Quantitative structure–polarization relationships (QSPR) study of BTEX tracers for the formation of antibody–BTEX–EDF complex

• Published in: Bioorganic & medicinal chemistry letters Vol. 14; no. 13; pp. 3461 - 3466
• Main Authors: Moon, Taesung, Chi, Myung Whan, Choi, Myung Ja, Yoon, Chang No
• Format: Journal Article
• Language: English
• Published: Oxford Elsevier Ltd 05-07-2004; Elsevier
• Subjects: Antibodies - chemistry; Antibodies - immunology; Biological and medical sciences; BTEX tracer; Carbon - chemistry; Fluorescence Polarization - methods; General aspects. Methods; Hydrocarbons, Aromatic - chemistry; Linear Models; Medical sciences; Multiple linear regression; Neural network; Neural Networks (Computer); QSPR; Quantitative Structure-Activity Relationship; Toxicology; QSPR; Multiple linear regression; Neural network; BTEX tracer; MO method; Molecular orbital; Fluorescence polarization; Hydrocarbon; Antibody; Linear regression; Toluene; Propionic acid derivatives; Regression analysis; Acetic acid derivative; Modeling; Multiple regression; Benzoic acid derivatives; Ethylbenzene; Benzene; Molecular model; Xylene; Molecular complex; Property structure relationship; Tracers
• ISSN: 0960-894X; 1464-3405
• DOI: 10.1016/j.bmcl.2004.04.063

The multiple linear regression (MLR) analysis and back propagation neural networks (NN) were performed to examine the quantitative structure–polarization relationships (QSPR) for the formation of antibody–BTEX–EDF complex. The selected descriptors have good linear relationships and play a significant role in the formation of antibody–tracer complex. The optimum regression model is as follows
FP=
−2.404[
HA]
(±0.575)
+
0.230[
Area]
(±0.032)
−
10.027[
HOMO]
(±1.770)
+
28.566[C
3]
(±17.188)
+
4.474[P
2]
(±1.520)
−
123.525
(±20.592)
N=18;
r
2=0.853;
s=1.679;
F=13.919
The multiple linear regression (MLR) analysis and back propagation neural networks (NN) were performed to examine the quantitative structure–polarization relationships (QSPR) for the formation of antibody–BTEX–EDF complex. Five descriptors out of 18 ones were selected for both MLR and NN, respectively, and the selected descriptors in MLR were the same as those in NN. These descriptors were the number of atoms, which can form hydrogen bonds (HA), connolly surface area (Area), the highest occupied molecular orbital energy (HOMO), partial charge of C
3 carbon atom (C
3), and HOMO π coefficient of C
2 carbon atom (P
2). The fact that the descriptors in MLR are identical to those in NN suggests that these descriptors have good linear relationships and play a significant role in the formation of antibody–tracer complex.