Drug target identification through systems biology
Publication date: August 2015 Source:Drug Discovery Today: Technologies, Volume 15 Author(s): Jurgen R. Haanstra, Barbara M. Bakker To rationalise drug target selection, we should understand the role of putative targets in biological pathways quantitatively. We review here how experimental and computational network-based approaches can aid more rational drug target selection and illustrate this with results obtained for microbes and for cancer. Comparison of the drug response of biochemical networks in target cells and (healthy) host cells can reveal network-selective targets. (Source: Drug Discovery Today: Technologies)
Source: Drug Discovery Today: Technologies - July 18, 2015 Category: Drugs & Pharmacology Source Type: research
Network-based pharmacology through systems biology
Publication date: August 2015 Source:Drug Discovery Today: Technologies, Volume 15 Author(s): Hans V. Westerhoff (Source: Drug Discovery Today: Technologies)
Source: Drug Discovery Today: Technologies - July 18, 2015 Category: Drugs & Pharmacology Source Type: research
Systems toxicology: modelling biomarkers of glutathione homeostasis and paracetamol metabolism
Publication date: August 2015 Source:Drug Discovery Today: Technologies, Volume 15 Author(s): Simone H. Stahl, James W. Yates, Andrew W. Nicholls, J. Gerry Kenna, Muireann Coen, Fernando Ortega, Jeremy K. Nicholson, Ian D. Wilson One aim of systems toxicology is to deliver mechanistic, mathematically rigorous, models integrating biochemical and pharmacological processes that result in toxicity to enhance the assessment of the risk posed to humans by drugs and other xenobiotics. The benefits of such ‘in silico’ models would be in enabling the rapid and robust prediction of the effects of compounds ov...
Source: Drug Discovery Today: Technologies - July 17, 2015 Category: Drugs & Pharmacology Source Type: research
Towards integrative systems pharmacology models in oncology drug development
Publication date: August 2015 Source:Drug Discovery Today: Technologies, Volume 15 Author(s): J.G. Coen van Hasselt, Piet H. van der Graaf Quantitative systems pharmacology (QSP) modeling represents an emerging area of value to further streamline knowledge integration and to better inform decision making processes in drug development. QSP models reside at the interface between systems biology models and pharmacological models, yet their concrete implementation still needs to be established further. This review outlines key modeling techniques in both of these areas and to subsequently discuss challenges and opportu...
Source: Drug Discovery Today: Technologies - July 17, 2015 Category: Drugs & Pharmacology Source Type: research
Medicinal chemistry in the era of big data
Publication date: Available online 14 July 2015 Source:Drug Discovery Today: Technologies Author(s): Lars Richter , Gerhard F. Ecker 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 might use such resources and how valuable the current data sources are for guiding drug discovery. (Source: Drug Discovery Today: Technologies)
Source: Drug Discovery Today: Technologies - July 14, 2015 Category: Drugs & Pharmacology Source Type: research
Nuclear magnetic resonance: a key metabolomics platform in the drug discovery process
Publication date: Available online 14 July 2015 Source:Drug Discovery Today: Technologies Author(s): Justine Leenders , Michel Frédérich , Pascal de Tullio Metabolomics is an innovative tool that is now emerging in the drug discovery process. Indeed, its ability to follow the dynamic perturbations in the metabolome resulting from pathologies but also from drug treatment and or/toxicity is of value for the development of new therapeutic approaches. Nuclear magnetic resonance (NMR) spectroscopy, which is an important analytical technique for several steps of the lead discovery, validation and optimization processes,...
Source: Drug Discovery Today: Technologies - July 14, 2015 Category: Drugs & Pharmacology Source Type: research
Chemical biology databases: from aggregation, curation to representation
Publication date: Available online 7 May 2015 Source:Drug Discovery Today: Technologies Author(s): Karine Audouze , Olivier Taboureau Systems chemical biology offers a novel way of approaching drug discovery by developing models that consider the global physiological environment of protein targets and their perturbations by drugs. However, the integration of all these data needs curation and standardization with an appropriate representation in order to get relevant interpretations. In this mini review, we present some databases and services, which integrated together with computational tools and data standardization...
Source: Drug Discovery Today: Technologies - June 5, 2015 Category: Drugs & Pharmacology Source Type: research
Lipidomics in drug development
Publication date: Available online 7 May 2015 Source:Drug Discovery Today: Technologies Author(s): Jonas Dehairs , Rita Derua , Natalia Rueda-Rincon , Johannes V. Swinnen Numerous human pathologies, including common conditions such as obesity, diabetes, cardiovascular disease, cancer, inflammatory disease and neurodegeneration, involve changes in lipid metabolism. Likewise, a growing number of drugs are being developed that directly or indirectly affect lipid metabolic pathways. Instead of classical and cumbrous radiochemical analyses, lipid profiling by mass spectrometry (MS)-based lipidomics holds great potential...
Source: Drug Discovery Today: Technologies - June 5, 2015 Category: Drugs & Pharmacology Source Type: research
Target discovery from protein databases: challenges for curation
Publication date: Available online 30 May 2015 Source:Drug Discovery Today: Technologies Author(s): Christine Chichester , Pascale Gaudet Protein databases are a gold mine of potential new drug targets. The ready access to a complete overview of all aspects of protein biology provides the most benefit at the outset of drug discovery pipelines. Ideally, curation strategies used to move from the raw data to the validated knowledge should contain the checks and balances necessary for accuracy. The neXtProt human protein knowledgebase is used here as an example to give insight into these methods. (Source: Drug Discovery Today: Technologies)
Source: Drug Discovery Today: Technologies - June 5, 2015 Category: Drugs & Pharmacology Source Type: research
Reporting biological assay screening results for maximum impact
Publication date: Available online 2 May 2015 Source:Drug Discovery Today: Technologies Author(s): Evan Bolton A very large corpus of biological assay screening results exist in the public domain. The ability to compare and analyze this data is hampered due to missing details and lack of a commonly used terminology to describe assay protocols and assay endpoints. Minimum reporting guidelines exist that, if followed, would greatly enhance the utility of biological assay screening data so it may be independently reproduced, readily integrated, effectively compared, and rapidly analyzed. Graphical abstract (Source: Drug...
Source: Drug Discovery Today: Technologies - May 3, 2015 Category: Drugs & Pharmacology Source Type: research
Metabolomics in the pharmaceutical industry
This article will discuss areas where metabolomic technologies and applications are poised to have the greatest impact in the discovery and development of pharmaceuticals. (Source: Drug Discovery Today: Technologies)
Source: Drug Discovery Today: Technologies - April 12, 2015 Category: Drugs & Pharmacology Source Type: research
Chemical databases: curation or integration by user-defined equivalence?
Publication date: Available online 11 March 2015 Source:Drug Discovery Today: Technologies Author(s): Anne Hersey , Jon Chambers , Louisa Bellis , A. Patrícia Bento , Anna Gaulton , John P. Overington There is a wealth of valuable chemical information in publicly available databases for use by scientists undertaking drug discovery. However finite curation resource, limitations of chemical structure software and differences in individual database applications mean that exact chemical structure equivalence between databases is unlikely to ever be a reality. The ability to identify compound equivalence has been mad...
Source: Drug Discovery Today: Technologies - March 12, 2015 Category: Drugs & Pharmacology Source Type: research
Metabonomics in the preclinical and environmental toxicity field
Publication date: Available online 28 January 2015 Source:Drug Discovery Today: Technologies Author(s): Jean-Marie Colet Preclinical studies assess both efficacy and safety of new drugs through a series of assays used to identify potential target organs and determine safety thresholds. However, despite these efforts, too many drugs prove toxic to humans during clinical phases or later on the market. This paper reviews how metabonomics, one of the key players in systems biology, should be able to assist toxicologists in better predicting the adverse effects of xenobiotics. (Source: Drug Discovery Today: Technologies)
Source: Drug Discovery Today: Technologies - March 2, 2015 Category: Drugs & Pharmacology Source Type: research
Metabolomics in the natural products field – a gateway to novel antibiotics
Publication date: Available online 13 February 2015 Source:Drug Discovery Today: Technologies Author(s): Changsheng Wu , Hye Kyong Kim , Gilles P. van Wezel , Young Hae Choi Metabolomics is a high throughput analytical technique used to globally measure low molecular weight metabolites, allowing simultaneous metabolic comparison of different biological samples and thus highlighting differentially produced compounds as potential biomarkers. Although microbes are renowned as prolific sources of antibiotics, the traditional approach for new anti-infectives discovery is time-consuming and labor-intensive. In this revie...
Source: Drug Discovery Today: Technologies - March 2, 2015 Category: Drugs & Pharmacology Source Type: research
From chemistry to biology database curation
Publication date: Available online 25 February 2015 Source:Drug Discovery Today: Technologies Author(s): Antony Williams (Source: Drug Discovery Today: Technologies)
Source: Drug Discovery Today: Technologies - March 2, 2015 Category: Drugs & Pharmacology Source Type: research
