Publication: Selectivity profiling of BCRP versus P-gp inhibition: from automated collection of polypharmacology data to multi-label learning

The human ATP binding cassette transporters Breast Cancer Resistance Protein (BCRP) and Multidrug Resistance Protein 1 (P-gp) are co-expressed in many tissues and barriers, especially at the blood–brain barrier and at the hepatocyte canalicular membrane. Understanding their interplay in affecting the pharmacokinetics of drugs is of prime interest. In silico…

Conference: 8th SFB35 Symposium 2015

8th SFB35 Symposium 2015, Vienna, Austria Floriane Montanari and Barbara Zdrazil (University of Vienna) presented a poster: Discriminating P-gp from BCRP inhibitory activity by multi-class classification models

Publication: Exploiting open data: a new era in pharmacoinformatics

Within the last decade open data concepts has been gaining increasing interest in the area of drug discovery. With the launch of ChEMBL and PubChem, an enormous amount of bioactivity data was made easily accessible to the public domain. In addition, platforms that semantically integrate those data, such as the…