TY  - JOUR
A1  - Schroeter, Timon
A1  - Rupp, Matthias
A1  - Hansen, Katja
A1  - Müller, Klaus-Robert
A1  - Schneider, Gisbert
T1  - Virtual screening for PPAR-gamma ligands using the ISOAK molecular graph kernel and gaussian processes
T2  - Chemistry central journal
N2  - For a virtual screening study, we introduce a combination of machine learning techniques, employing a graph kernel, Gaussian process regression and clustered cross-validation. The aim was to find ligands of peroxisome-proliferator activated receptor gamma (PPAR-y). The receptors in the PPAR family belong to the steroid-thyroid-retinoid superfamily of nuclear receptors and act as transcription factors. They play a role in the regulation of lipid and glucose metabolism in vertebrates and are linked to various human processes and diseases. For this study, we used a dataset of 176 PPAR-y agonists published by Ruecker et al. ...
KW  - Gaussian Process
KW  - Support Vector Regression
KW  - Virtual Screening
KW  - Support Vector Regression Model
KW  - Multiple Kernel
Y1  - 2009
UR  - http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/6789
UR  - https://nbn-resolving.org/urn:nbn:de:hebis:30-66720
SN  - 1752-153X
N1  - © 2009 Schroeter et al; licensee BioMed Central Ltd.
VL  - 3
IS  - Supplement 1, P15
SP  - 1
EP  - 2
PB  - BioMed Central
CY  - London
ER  -