Linking Life Science Data: Design to Implementation, and Beyond

Open PHACTS project closing conference (Vienna, Austria)

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…

Linking Life Science Data: Final speakers and agenda

There are just three weeks to go until our conference, Linking Life Science Data: From Design to Implementation, and Beyond. If you haven’t yet registered, attendance is free and there are still places available: Register now The conference will include a variety of expert speakers and open discussions on linking…

Conference: 11th German Conference on Chemoinformatics

11th German Conference on Chemoinformatics, Fulda, Germany Barbara Zdrazil (University of Vienna) presented a poster: Combining various open data sources for P-gp/BCRP selectivity profiling

Poster: Combining various open data sources for P-gp/BCRP selectivity profiling

11th German Conference on Chemoinformatics, Fulda, Germany View poster

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

Conference: Gordon Research Conference on Computer Aided Drug Design

Gordon Research Conference on Computer Aided Drug Design, West Dover, USA Barbara Zdrazil (University of Vienna) presented a poster: Assessing multi target SAR by using pharmacological and pathway data from the public domain

Poster: Assessing multi target SAR by using pharmacological and pathway data from the public domain

Gordon Research Conference on Computer Aided Drug Design, West Dover, USA View poster

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…

Publication: Transporter assays and assay ontologies: useful tools for drug discovery

Transport proteins represent an eminent class of drug targets and ADMET (absorption, distribution, metabolism, excretion, toxicity) associated genes. There exists a large number of distinct activity assays for transport proteins, depending on not only the measurement needed (e.g. transport activity, strength of ligand–protein interaction), but also due to heterogeneous assay…

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…

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…

Publication: Scientific competency questions as the basis for semantically enriched open pharmacological space development

Molecular information systems play an important part in modern data-driven drug discovery. They do not only support decision making but also enable new discoveries via association and inference. In this review, we outline the scientific requirements identified by the Innovative Medicines Initiative (IMI) Open PHACTS consortium for the design of…

Publication: Molecular Informatics Special Issue: Open Innovation in Drug Discovery

Several publications about Open PHACTS were included in this Special Issue of Molecular Informatics. Open Innovation in Drug Discovery. Gerhard F. Ecker, Bryn Williams-Jones; Molecular Informatics 31: 519–520 Taking Open Innovation to the Molecular Level – Strengths and Limitations. Barbara Zdrazil, Niklas Blomberg, Gerhard F. Ecker; Molecular Informatics 31: 528–535 PharmaTrek: A Semantic Web Explorer for Open Innovation in Multitarget…