Computational toxicology informatics

Overall, these computational toxicology models and many others developed at the US Food and Drug Administration, Center for Drug Evaluation and Research, Informatics and Computational Safety Analysis Staff (ICSAS) can predict with considerable precision the toxicological... 

We now introduce a new informatics tool called Shape Signatures that shows promise for drug discovery and computational toxicology. In contrast to QSAR and other descriptor-based approaches that compute hundreds of discrete descriptors for each molecule, the Shape Signature can be viewed as a very compact descriptor that encodes molecular shape and electrostatics in a single entity [76-78]. 

William J. Welsh, Department of Pharmacology, University of Medicine Dentistry of New Jersey-Robert Wood Johnson Medical School (UMDNJ-RWJMS) Environmental Bioinformatics and Computational Toxicology Center (ebCTC) the Informatics Institute of UMDNJ, Piscataway, NJ 08854, USA. (welshwj umdnj.edu)... 

The broad scope of medical informatics reflects the vision of healthcare decision makers who see the cutting edge currently reserved for the research elite eventually being available in routine clinical practice. It is not far-fetched that someday the computer will tell us whether a certain protein involved in a pathway is related to a CNS disorder, and give also its 3D structure, elucidate the level of expression in all brain cell types, and list all the known chemical compounds that bind to the protein, including the toxicological profiles of these compounds. This is the direction in which biomedical informatics is heading, and this is the ultimate practical application of personalized healthcare. 

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