Applicability domains for classification problems: Benchmarking of distance to models for Ames mutagenicity set.
Sushko
Iurii
I
Institute of Bioinformatics and Systems Biology, Helmholtz Zentrum Muenchen-German Research Center for Environmental Health (GmbH), Ingolstaedter Landstrasse 1, D-85764 Neuherberg, Germany.
Novotarskyi
Sergii
S
Körner
Robert
R
Pandey
Anil Kumar
AK
Cherkasov
Artem
A
Li
Jiazhong
J
Gramatica
Paola
P
Hansen
Katja
K
Schroeter
Timon
T
Müller
Klaus-Robert
KR
Xi
Lili
L
Liu
Huanxiang
H
Yao
Xiaojun
X
Öberg
Tomas
T
Hormozdiari
Farhad
F
Dao
Phuong
P
Sahinalp
Cenk
C
Todeschini
Roberto
R
Polishchuk
Pavel
P
Artemenko
Anatoliy
A
Kuz'min
Victor
V
Martin
Todd M
TM
Young
Douglas M
DM
Fourches
Denis
D
Muratov
Eugene
E
Tropsha
Alexander
A
Baskin
Igor
I
Horvath
Dragos
D
Marcou
Gilles
G
Muller
Christophe
C
Varnek
Alexander
A
Prokopenko
Volodymyr V
VV
Tetko
Igor V
IV
D019985:Benchmarking / Q000379:methods*; D002965:Classification / Q000379:methods*; D009152:Mutagenicity Tests / Q000379:methods* / Q000592:standards; D025341:Principal Component Analysis; D021281:Quantitative Structure-Activity Relationship