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 tools to predict inhibition and Read more about Publication: Selectivity profiling of BCRP versus P-gp inhibition: from automated collection of polypharmacology data to multi-label learning[…]

New Foundation Member: University of Vienna

A long-time partner of the Open PHACTS project, the University of Vienna has committed to supporting the Open PHACTS Foundation as our first academic member. Professor Gerhard Ecker and his colleagues bring a wealth of expertise and experience in linked pharmacological data to the Foundation, and we are excited about working together to continue building Read more about New Foundation Member: University of Vienna[…]

Press Release: Open PHACTS wins Linked Open Data Award in inaugural European Linked Data Contest

(PDF) Vienna, Austria – The Open PHACTS consortium is proud to have been awarded first prize in the Linked Open Data Award category of the European Linked Data Contest (ELDC).

The ELDC has been established to recognise Europe’s crème de la crème of linked data and semantic web achievements. Prizes are awarded to stories, products, projects or persons presenting novel and innovative projects, products and industry implementations involving linked data. The ELDC also aims to build a directory of the best European projects in the domains of linked data and the semantic web.

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Conference: 250th ACS National Meeting & Exposition

250th ACS National Meeting & Exposition, Boston, USA Richard Kidd (Royal Society of Chemistry) gave a presentation: Workflow-based data integration for drug discovery Gerhard Ecker (University of Vienna) gave a presentation: Topliss batchwise scheme reviewed in the era of Open Data George Papadatos (EMBL-EBI) gave a presentation: SureChEMBL: An open patent chemistry resource

Publication: Medicinal chemistry in the era of big data

In the era of big data medicinal chemists are exposed to an enormous amount of bioactivity data. Numerous public data sources allow for querying across medium to large data sets mostly compiled from literature. However, the data available are still quite incomplete and of mixed quality. This mini review will focus on how medicinal chemists Read more about Publication: Medicinal chemistry in the era of big data[…]

Publication: The Application of the Open Pharmacological Concepts Triple Store (Open PHACTS) to Support Drug Discovery Research

Integration of open access, curated, high-quality information from multiple disciplines in the Life and Biomedical Sciences provides a holistic understanding of the domain. Additionally, the effective linking of diverse data sources can unearth hidden relationships and guide potential research strategies. However, given the lack of consistency between descriptors and identifiers used in different resources and Read more about Publication: The Application of the Open Pharmacological Concepts Triple Store (Open PHACTS) to Support Drug Discovery Research[…]

Press Release: Open PHACTS Foundation announces first three members: GSK, Janssen and Roche

(PDFCambridge, UK – The not-for-profit Open PHACTS Foundation announced its first three members today – GlaxoSmithKline, Janssen and Roche – who will steer the future of the successor organisation to the Innovative Medicines Initiative (IMI)- funded Open PHACTS project.

The commitment by these global pharmaceutical industry members signifies a major step in ensuring the sustainability of infrastructure developed during the Open PHACTS project.

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Publication: Transporter taxonomy – a comparison of different transport protein classification schemes

Currently, there are more than 800 well characterized human membrane transport proteins (including channels and transporters) and there are estimates that about 10% (approx. 2000) of all human genes are related to transport. Membrane transport proteins are of interest as potential drug targets, for drug delivery, and as a cause of side effects and drug–drug Read more about Publication: Transporter taxonomy – a comparison of different transport protein classification schemes[…]

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 Open PHACTS Discovery Platform, permit Read more about Publication: Exploiting open data: a new era in pharmacoinformatics[…]

Publication: Toxins in transit

The Pharmacoinformatics Research Group seeks to further understanding of transporter proteins and their interactions with drugs, with a particular focus on multidrug resistance in cancer. The development of the eTOX and Open PHACTS databases should encourage greater integration of pharmacoinformatics datasets so that more efficient in silico models can be created to aid the development Read more about Publication: Toxins in transit[…]

Publication: Scientific requirements for the next generation semantic web-based chemogenomics and systems chemical biology molecular information system OPS

This book focuses on applications of compound library design and virtual screening to expand the bioactive chemical space, to target hopping of chemotypes to identify synergies within related drug discovery projects or to repurpose known drugs, to propose mechanism of action of compounds, or to identify off-target effects by cross-reactivity analysis. Both ligand-based and structure-based Read more about Publication: Scientific requirements for the next generation semantic web-based chemogenomics and systems chemical biology molecular information system OPS[…]