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[…]
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:
The conference will include a variety of expert speakers and open discussions on linking data in the life sciences domain. The full agenda is now finalised and we look forward to seeing you there.
We are also pleased to present the submissions for our poster competition, which will be held at the conference on the evening of 18 February. See below for the list of entrants and poster abstracts.
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
11th German Conference on Chemoinformatics, Fulda, Germany View poster
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
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
Gordon Research Conference on Computer Aided Drug Design, West Dover, USA View poster
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[…]
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 setups used by different research Read more about Publication: Transporter assays and assay ontologies: useful tools for drug discovery[…]
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[…]
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[…]
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 an open pharmacological space (OPS) Read more about Publication: Scientific competency questions as the basis for semantically enriched open pharmacological space development[…]
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 Drug Discovery. Maria C. Carrascosa, Oriol L. Read more about Publication: Molecular Informatics Special Issue: Open Innovation in Drug Discovery[…]