By Sean Ekins

ISBN-10: 0470049626

ISBN-13: 9780470049624

ISBN-10: 0470145889

ISBN-13: 9780470145883

A complete research of cutting-edge molecular modeling ways and methods utilized to threat review for pharmaceutical and environmental chemicalsThis particular quantity describes how the interplay of molecules with toxicologically correct pursuits may be expected utilizing computer-based instruments using X-ray crystal buildings or homology, receptor, pharmacophore, and quantitative constitution job dating (QSAR) types of human proteins. It covers the in vitro types used, more recent applied sciences, and regulatory points. The ebook deals a whole platforms point of view to hazard evaluation prediction, discussing experimental and computational techniques intimately, with:*An creation to toxicology tools and a proof of computational methods*In-depth studies of QSAR equipment utilized to enzymes, transporters, nuclear receptors, and ion channels*Sections on utilizing desktops to toxicology review within the pharmaceutical and within the environmental arena*Chapters written via best foreign experts*Figures that illustrate computational versions and references for additional informationThis is a key source for toxicologists and scientists within the pharmaceutical and environmental sciences in addition to researchers interested in ADMET, drug discovery, and know-how and software program improvement.

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Extra info for Computational Toxicology: Risk Assessment for Pharmaceutical and Environmental Chemicals (Wiley Series on Technologies for the Pharmaceutical Industry)

Sample text

Certain of these compounds are used to prevent transplant rejection, but they simultaneously carry the risk of allowing infection to occur. The aplastic anemia caused by the bone marrow toxicity of benzene was described above. Lead and chlorinated aryl hydrocarbons such as hexachlorobenzene also can cause bone marrow suppression. Inappropriate immunological activation has been known for a long time. Anaphylaxis following sensitization is an example. Another example is that untreated beta-hemolytic streptococcus infections can lead to rheumatic fever and damage to the heart valves.

In: Gad SC, editor, Drug safety evaluation, New York: Wiley, 2002. p. 258–96. 6. Anonymous. Benzene material safety data sheet. com . 7. Bakhshi S, Baynes R. Aplastic anemia. eMedicine on-line 2006 . 8. Sturtevant JM, Pillans PI, Mackenzie F, Gibbs HH. Heparin-induced thrombocytopenia: Recent experience in a large teaching hospital. Intern Med J 2006; 36:431–6. 9. Haschek WM, Rousseaux CG, editors. Immune system. In: Fundamentals of toxicologic pathology.

Cally sound, the in vitro toxicological assays need to have sufficient predictivity toward the in vivo outcome. The assays need to provide reproducible and consistent data over time, by different experimental operators, and by different laboratories. It is also critical that as new experimental data become available for NCEs, they are used to further refine computational models such that the in silico tools evolve with the chemical space that medicinal chemists are working in (or the biological space for biologics).

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Computational Toxicology: Risk Assessment for Pharmaceutical and Environmental Chemicals (Wiley Series on Technologies for the Pharmaceutical Industry) by Sean Ekins


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