TY - JOUR
T1 - QSAR modelling for mutagenic potency of heteroaromatic amines by optimal SMILES-based descriptors
AU - Toropov, Andrey A.
AU - Toropova, Alla P.
AU - Benfenati, Emilio
PY - 2009/3
Y1 - 2009/3
N2 - We used simplified molecular input line entry system to construct optimal descriptors for modelling of the mutagenic potency of heteroaromatic amines by quantitative structure-activity relationships. Statistical characteristics of the model are n = 67, r2 = 0.8639, r2
CV = 0.8560, s = 0.737, F = 413 (training set); and n = 28, r2 = 0.8760, r2
CV = 0.8560, s = 0.644, F = 184 (test set). The r 2
CV is the cross-validation correlation coefficient.
AB - We used simplified molecular input line entry system to construct optimal descriptors for modelling of the mutagenic potency of heteroaromatic amines by quantitative structure-activity relationships. Statistical characteristics of the model are n = 67, r2 = 0.8639, r2
CV = 0.8560, s = 0.737, F = 413 (training set); and n = 28, r2 = 0.8760, r2
CV = 0.8560, s = 0.644, F = 184 (test set). The r 2
CV is the cross-validation correlation coefficient.
KW - Mutagenic potential
KW - QSAR
KW - SMILES
UR - http://www.scopus.com/inward/record.url?scp=60349099844&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=60349099844&partnerID=8YFLogxK
U2 - 10.1111/j.1747-0285.2009.00778.x
DO - 10.1111/j.1747-0285.2009.00778.x
M3 - Article
C2 - 19207466
AN - SCOPUS:60349099844
VL - 73
SP - 301
EP - 312
JO - Chemical Biology and Drug Design
JF - Chemical Biology and Drug Design
SN - 1747-0277
IS - 3
ER -