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Publication: Open PHACTS computational protocols for in silico target validation of cellular phenotypic screens: knowing the knowns

On November 15, 2016, Posted by , In Publications, With No Comments

Phenotypic screening is in a renaissance phase and is expected by many academic and industry leaders to accelerate the discovery of new drugs for new biology. Given that phenotypic screening is per definition target agnostic, the emphasis of in silico and in vitro follow-up work is on the exploration of…

Publications referencing Open PHACTS

On September 22, 2016, Posted by , In Publications, With No Comments

Read on for a list of articles that refer to Open PHACTS and our work:

Publication: Using the Semantic Web for Rapid Integration of WikiPathways with Other Biological Online Data Resources

The diversity of online resources storing biological data in different formats provides a challenge for bioinformaticians to integrate and analyse their biological data. The semantic web provides a standard to facilitate knowledge integration using statements built as triples describing a relation between two objects. WikiPathways, an online collaborative pathway resource,…

Publication: The FAIR Guiding Principles for scientific data management and stewardship

There is an urgent need to improve the infrastructure supporting the reuse of scholarly data. A diverse set of stakeholders—representing academia, industry, funding agencies, and scholarly publishers—have come together to design and jointly endorse a concise and measureable set of principles that we refer to as the FAIR Data Principles….

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: WikiPathways: capturing the full diversity of pathway knowledge

WikiPathways (http://www.wikipathways.org) is an open, collaborative platform for capturing and disseminating models of biological pathways for data visualization and analysis. Since our last NAR update, 4 years ago, WikiPathways has experienced massive growth in content, which continues to be contributed by hundreds of individuals each year. New aspects of the…

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…

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…

Publication: The Chemical Validation and Standardization Platform (CVSP): large-scale automated validation of chemical structure datasets

There are presently hundreds of online databases hosting millions of chemical compounds and associated data. As a result of the number of cheminformatics software tools that can be used to produce the data, subtle differences between the various cheminformatics platforms, as well as the naivety of the software users, there…

Publication: DisGeNET: a discovery platform for the dynamical exploration of human diseases and their genes

DisGeNET is a comprehensive discovery platform designed to address a variety of questions concerning the genetic underpinning of human diseases. DisGeNET contains over 380 000 associations between >16 000 genes and 13 000 diseases, which makes it one of the largest repositories currently available of its kind. DisGeNET integrates expert-curated databases with…

Publication: Publishing DisGeNET as Nanopublications

The increasing and unprecedented publication rate in the biomedical field is a major bottleneck for discovery in Life Sciences. Although the scientific community is limited an inability to manually curate facts from published papers, recent approaches enable the automatic, scalable and reliable extraction of assertions from the scientific literature. While…

Publication: Extraction of relations between genes and diseases from text and large-scale data analysis: implications for translational research

Background Current biomedical research needs to leverage and exploit the large amount of information reported in scientific publications. Automated text mining approaches, in particular those aimed at finding relationships between entities, are key for identification of actionable knowledge from free text repositories. We present the BeFree system aimed at identifying…

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: Using the BioAssy Ontology for Analyzing High-Throughput Screening Data

High-throughput screening (HTS) is the main starting point for hit identification in drug discovery programs. This has led to a rapid increase of available screening data both within pharmaceutical companies and the public domain. We have used the BioAssay Ontology (BAO) 2.0 for assay annotation within AstraZeneca to enable comparison…

Publication: Drug Discovery FAQs: Workflows for answering cross concept drug discovery questions

On November 20, 2014, Posted by , In Publications, With No Comments

Modern data-driven drug discovery requires integrated resources to support decision-making and enable new discoveries. The Open PHACTS Discovery Platform (http://dev.openphacts.org) was built to address this requirement by focusing on drug discovery questions that are of high priority to the pharmaceutical industry. Although complex, most of these frequently asked questions (FAQs)…

Publication: On the formulation of performant SPARQL queries

The combination of the flexibility of RDF and the expressiveness of SPARQL provides a powerful mechanism to model, integrate and query data. However, these properties also mean that it is nontrivial to write performant SPARQL queries. Indeed, it is quite easy to create queries that tax even the most optimised…

Publication: Scientific Lenses to Support Multiple Views over Linked Chemistry Data

When are two entries about a small molecule in different datasets the same? If they have the same drug name, chemical structure, or some other criteria? The choice depends upon the application to which the data will be put. However, existing Linked Data approaches provide a single global view over…

Publication: Querying neXtProt nanopublications and their value for insights on sequence variants and tissue expression

Understanding how genetic differences between individuals impact the regulation, expression, and ultimately function of proteins is an important step toward realizing the promise of personal medicine. There are several technical barriers hindering the transition of biological knowledge into the applications relevant to precision medicine. One important challenge for data integration…

Publication: A Knowledge-Driven Approach to Extract Disease-Related Biomarkers from the Literature

The biomedical literature represents a rich source of biomarker information. However, both the size of literature databases and their lack of standardization hamper the automatic exploitation of the information contained in these resources. Text mining approaches have proven to be useful for the exploitation of information contained in the scientific…

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…

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: 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…

Publication: Applying Linked Data Approaches to Pharmacology: Architectural Decisions and Implementation

The discovery of new medicines requires pharmacologists to interact with a number of information sources ranging from tabular data to scientific papers, and other specialized formats. In this application report, we describe a linked data platform for integrating multiple pharmacology datasets that form the basis for several drug discovery applications….

Publication: Nanopublication Guidelines

This document describes the structure of nanopublications and offers guidelines in their composition, implementation and use. It was produced by members of the Concept Web Alliance (CWA), an open collaborative community that is actively addressing the challenges associated with the production, management, interoperability and analysis of unprecedented volumes of data….

Publication: Computing Identity Co-Reference Across Drug Discovery Datasets

This paper presents the rules used within the Open PHACTS (http://www.openphacts.org) Identity Management Service to compute co-reference chains across multiple datasets. The web of (linked) data has encouraged a proliferation of identifiers for the concepts captured in datasets; with each dataset using their own identifier. A key data integration challenge…

Publication: Nanopublications for exposing experimental data in the life-sciences: a Huntingtion’s Disease case study

Data from high throughput experiments often produce far more results than can ever appear in the main text or tables of a single research article. In these cases, the majority of new associations is often archived either as supplemental information in an arbitrary format or in publisher-independent databases that can…

Publication: Open PHACTS Explorer: Bringing the web to the semantic web

The Open PHACTS Explorer is a web application that supports drug discovery via the Open PHACTS API without requiring knowledge of SPARQL or the RDF data being searched. It provides a UI layer on top of the Open PHACTS linked data cache and also provides a javascript library to facilitate…

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: Pav ontology: provenance, authoring and versioning

We present the Provenance, Authoring and Versioning ontology (PAV): a lightweight ontology for capturing “just enough” descriptions essential for tracking the provenance, authoring and versioning of web resources. We argue that such descriptions are essential for digital scientific content. PAV distinguishes between contributors, authors and curators of content and creators…