ERRATA
J. Chem. Inf. Comput. Sci., Vol. 43, No. 4, 2003 1335
ERRATA Molecular Quantum Similarity-Based QSARs for Binding Affinities of Several Steroid Sets [J. Chem. Inf. Comput. Sci. 42, 1185-1193 (2002)] by X. Girone´s and R. Carbo´-Dorca*. Institute of Computational Chemistry, University of Girona, E-17071 Girona, Catalonia, Spain
contact the authors nor to find the correct structures, these molecules have been removed, and a molecular set consisting of 48 structures remains. The QSAR model has been recalculated, yielding to the following equation and associated statistical parameters:
Pages 1185-1193. Two members of the first steroid set (21 and 32) were quoted as being the same structure, but different biological activity values were reported for binding activity to aromatase enzyme. Since we were unable to
binding activity ) 0.137‚f1 + 6.252‚f2 + 6.131‚f3 + 4.514‚f4 + 7.301‚f5 r2 ) 0.844 q2 ) 0.737 s ) 0.716
Table 1. Structures and Binding Activities to Aromatase for a Set of 50 Steroids1
no.
R1
R2
R3
R4
R5
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48
CH2OH CH2OH CHO H CH3 CH2OH CHO H CH2OH CH2OH CHO CH3 CH3 CH3 CH3 CH3 CH3 CH3 CH3 H CH2OH CH2OH CH3 CH3 CH3 CH3 CH3 CH2OH CH2OC(O)CH3 CH3 CF3 CH3 CH3 CH3 CH3 CH3 CH3 CH3 CH3 CH3 CH3 CH3 CH3 CH3 CH3 CH3 CH3 CH3
)O OH )O )O OH )O )O )O )O OH )O )O )O )O )O OH OH )O OH )O )O )O )O )O )O OH OH OH )O )O )O )O )O )O )O )O )O )O )O )O )O )O )O )O )O )O )O )O
H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H
H H H H H H H H H H H H Br H H H H H H H H H H H H H H H H Br H H H H H H H H H H H H H H H H H H
H H H H H H H H H H H H H H H H H H H H H H )O see other see other H H H H H H CH3 H CH2CH3 H (CH2)2CH3 H (CH2)3CH3 H CH(CH3)2 H C6H5 H CH2C6H5 H CHdCH2 H )CHCH3
R6
R7
H H
H
H H H H H H
see other H H H H H H CH3 H CH2CH3 H (CH2)2CH3 H (CH2)3CH3 H CH(CH3)2 H C6H5 H CH2C6H5 H CHdCH2
H H
)O in 3
)O in 7
other
activity
no no no no no no no no no no no no no no no no no no no yes no yes yes yes no no no no no no no yes yes yes yes yes yes yes yes yes yes yes yes yes yes yes yes yes
yes yes yes yes yes yes yes yes no no no no no yes yes yes no no no no no no no no no no no no no no no no no no no no no no no no no no no no no no no no
∆5 ∆5 ∆5 ∆5 ∆5 ∆3, ∆5 ∆3, ∆5 ∆3, ∆5 ∆5 ∆5 ∆5 ∆5 ∆5 ∆5 ∆3, ∆5 ∆3, ∆5 ∆5 ∆3, ∆5 ∆3, ∆5 ∆4 ∆4 ∆4 ∆4 ∆4, 6,7-R-CF2 ∆4, 6,7-R-CH2 ∆4, 6,7-R-CH2 ∆4 ∆4 ∆4 ∆4 ∆4 ∆4 ∆4 ∆4 ∆4 ∆4 ∆4 ∆4 ∆4 ∆4 ∆4 ∆4 ∆4 ∆4 ∆4 ∆4 ∆4 ∆4
-2.92 -3.54 -3.00 -3.26 -2.62 -3.06 -2.14 -2.36 -1.89 -2.88 -2.03 -0.97 -2.93 -1.28 -1.23 -2.61 -2.36 -0.65 -2.19 -1.03 0.46 -0.84 0.15 -0.13 0.87 -0.51 -1.35 -0.67 -0.89 -0.79 -1.08 0.56 0.87 1.56 0.94 0.94 0.78 0.65 0.53 0.21 0.04 -0.04 0.24 -0.24 0.61 0.91 -0.32 0.96
1336 J. Chem. Inf. Comput. Sci., Vol. 43, No. 4, 2003
Figure 2. Evolution of r2 (continuous line) and q2 (dashed line) versus the number of PLS factors involved in the construction of the QSAR model for a set of 48 steroids.
ERRATA
Figure 4. Random test results after permuting the binding activity values for a set of 48 steroids 1000 times. The real value is labeled with a cross.
Also, the recalculated plots associated with the model are presented in Figures 2-4. As shown, the corrected QSAR model does not significantly deviate from the previous reported one, being that the methodology is quite stable. Many thanks to N. S. Zefirov, who told us about the errata. REFERENCES AND NOTES (1) Beger, R. D.; Buzatu, D. A.; Wilkes, J. G.; Lay, J. O., Jr. 13C NMR Quantitative Spectrometric Data-Activity Relationship (QSDAR) Models of Steroids Binding the Aromatase Enzyme. J. Chem. Inf. Comput. Sci. 2001, 41, 1360-1366.
CI020347G
Figure 3. Experimental versus predicted binding activity for a set of 48 steroids.
10.1021/ci020347g Published on Web 07/21/2003
