Virtual screening for PPAR-gamma ligands using the ISOAK molecular graph kernel and gaussian processes

摘要: For a virtual screening study, we introduce combination of machine learning techniques, employing graph kernel, Gaussian process regression and clustered cross-validation. The aim was to find ligands peroxisome-proliferator activated receptor gamma (PPAR-y). receptors in the PPAR family belong steroid-thyroid-retinoid superfamily nuclear act as transcription factors. They play role regulation lipid glucose metabolism vertebrates are linked various human processes diseases. this used dataset 176 PPAR-y agonists published by Ruecker et al. ...