TY - JOUR
T1 - Docking-based classification models for exploratory toxicology studies on high-quality estrogenic experimental data
AU - Trisciuzzi, Daniela
AU - Alberga, Domenico
AU - Mansouri, Kamel
AU - Judson, Richard
AU - Cellamare, Saverio
AU - Catto, Marco
AU - Carotti, Angelo
AU - Benfenati, Emilio
AU - Novellino, Ettore
AU - Mangiatordi, Giuseppe Felice
AU - Nicolotti, Orazio
PY - 2015/9/1
Y1 - 2015/9/1
N2 - Background: The ethical and practical limitation of animal testing has recently promoted computational methods for the fast screening of huge collections of chemicals. Results: The authors derived 24 reliable docking-based classification models able to predict the estrogenic potential of a large collection of chemicals provided by the US Environmental Protection Agency. Model performances were challenged by considering AUC, EF1% (EFmax = 7.1), -LR (at sensitivity = 0.75); +LR (at sensitivity = 0.25) and 37 reference compounds comprised within the training set. Moreover, external predictions were made successfully on ten representative known estrogenic chemicals and on a set consisting of >32,000 chemicals. Conclusion: The authors demonstrate that structure-based methods, widely applied to drug discovery programs, can be fairly adapted to exploratory toxicology studies.
AB - Background: The ethical and practical limitation of animal testing has recently promoted computational methods for the fast screening of huge collections of chemicals. Results: The authors derived 24 reliable docking-based classification models able to predict the estrogenic potential of a large collection of chemicals provided by the US Environmental Protection Agency. Model performances were challenged by considering AUC, EF1% (EFmax = 7.1), -LR (at sensitivity = 0.75); +LR (at sensitivity = 0.25) and 37 reference compounds comprised within the training set. Moreover, external predictions were made successfully on ten representative known estrogenic chemicals and on a set consisting of >32,000 chemicals. Conclusion: The authors demonstrate that structure-based methods, widely applied to drug discovery programs, can be fairly adapted to exploratory toxicology studies.
UR - http://www.scopus.com/inward/record.url?scp=84945245519&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84945245519&partnerID=8YFLogxK
U2 - 10.4155/fmc.15.103
DO - 10.4155/fmc.15.103
M3 - Article
C2 - 26440057
AN - SCOPUS:84945245519
VL - 7
SP - 1921
EP - 1936
JO - Future Medicinal Chemistry
JF - Future Medicinal Chemistry
SN - 1756-8919
IS - 14
ER -