Downloads/ White PapersThe value of in silico chemistry in the safety assessment of chemicals in the consumer goods and pharmaceutical industries
28 March 2012
In this article Sandeep Modi, Michael Hughes, Andrew Garrow and Andrew White discuss limitations and strengths of in silico tools. Additionally, they look at different parameters that are necessary to make the best use of these tools, and also how to gain acceptance outside the modelling community and into the regulatory arena.
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In silico repositioning of approved drugs for rare and neglected diseases
28 March 2012
Sean Ekins, Antony J. Williams, Matthew D. Krasowski and Joel S. Freundlich discuss how drug repurposing will emerge for neglected or rare and/or orphan diseases. Using proof-of-principle examples, they suggest that with current in silico technologies and databases of the structures and biological activities of chemical compounds (drugs) and related data, as well as close integration with in vitro screening data, improved opportunities for drug repurposing will emerge for neglected or rare/orphan diseases.
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Toward in silico structure-based ADMET prediction in drug discovery
28 March 2012
In this article Gautier Moroy, Virginie Y. Martiny, Philippe Vayer, Bruno O. Villoutreix and Maria A. Miteva discuss recently reported in silico studies aiming at predicting small molecules binding to ADMET-related proteins based on the knowledge of the 3D structures of these macromolecules with a special emphasis on metabolizing enzymes.
More Computational models for predicting substrates or inhibitors of P-glycoprotein
28 March 2012
Lei Chen, Youyong Li, Huidong Yu, Liling Zhang and Tingjun Hou review in silico approaches and computational models for identifying substrates or inhibitors of P-gp. The advances in the datasets for model building and available computational models are summarized and the advantages and drawbacks of these models are outlined.
More For a full list of downloads/ white papers, please visit
http://www.drugdiscoverytoday.com/downloads/ | 
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