Publication: Selectivity profiling of BCRP versus P-gp inhibition: from automated collection of polypharmacology data to multi-label learning
On February 4, 2016,
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In Publications, By gerhard ecker,daniela digles,barbara zdrazil,Floriane Montanari,journal of cheminformatics , With Comments Off on 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…
Publication: Managing expectations: assessment of chemistry databases generated by automated extraction of chemical structures from patents
On October 6, 2015,
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In Publications, By anna gaulton,stefan senger,chembl,surechembl,george papadatos,luca bartek,journal of cheminformatics , With Comments Off on Publication: Managing expectations: assessment of chemistry databases generated by automated extraction of chemical structures from patents
First public disclosure of new chemical entities often takes place in patents, which makes them an important source of information. However, with an ever increasing number of patent applications, manual processing and curation on such a large scale becomes even more challenging. An alternative approach better suited for this large…