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Computational methods for early predictive safety assessment from biological and chemical data

Nigsch, Florian, Lounkine, Eugen, Mccarren, Patrick, Cornett, Allen, Glick, Meir, Azzaoui, Kamal, Urban, Laszlo, Marc, Philippe, Mueller, Arne, Hahne, Florian, Heard, David and Jenkins, Jeremy (2011) Computational methods for early predictive safety assessment from biological and chemical data. Expert Opinion on Drug Metabolism and Toxicology, 7 (12). pp. 1497-1511. ISSN 1742-5255



The goal of early predictive safety assessment (PSA) is to keep compounds with detectable liabilities from progressing further in the pipeline. Such compounds jeopardize the core of pharmaceutical research and development and limit the timely delivery of innovative therapeutics to the patient. Computational methods are increasingly used to help understand observed data, generate new testable hypotheses of relevance to safety pharmacology, and supplement and replace costly and time-consuming experimental procedures.

Areas covered

We survey methods operating on different scales of both physical extension and complexity. After discussing methods used to predict liabilities associated with structures of individual compounds we review the use of adverse event data and safety profiling panels. We finish with examining the complexities of toxicology data from animal experiments, and how these data can be mined.

Expert opinion

We discuss factors that will significantly advance the field of PSA such as data warehousing, sharing of data, and the use of standard ontologies for data relevant to safety assessment. We provide an outlook of how compound liabilities can be addressed by front-loading screening campaigns with focused sets of compounds. Additionally, we discuss how improved hit assessment of such campaigns can benefit the early termination of undesirable compounds.

Item Type: Article
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Additional Information: Updating the project, to reflect accepted status.
Keywords: bioinformatics, computational biology, computatinoal chemistry, toxicology, safety assessment, cheminformatics
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Date Deposited: 13 Oct 2015 13:15
Last Modified: 13 Oct 2015 13:15


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