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IN SILICO MODELING OF ADMET PROPERTIES. Itti Sharma and Viney Lather

IN SILICO MODELING OF ADMET PROPERTIES.

Itti Sharma and Viney Lather

International Journal of Natural Product Science 2012: Spl Issue 1:243.

Abstract(RBIP-243)

The computational approach is one of the newest and fastest developing techniques in pharmacokinetics, ADME (absorption, distribution, metabolism, excretion) evaluation, drug discovery and toxicity. Quantitative in silico predictions are now possible for several pharmacokinetic (PK) parameters, particularly absorption and distribution. Some of the potential tools which are being widely used for in silico prediction of ADMET properties include Qikprop (Schrödinger Inc.), TOPKAT, Molecular Discovery, TSAR, Lead Scope etc. The emerging consensus is that the predictions are no worse than those made using in vitro tests, with the decisive advantage that much less investment in technology, resources and time is needed. In addition and of critical importance, it is possible to screen virtual libraries of millions of molecules. Some ADMET computational tools are even able to handle thousands of molecules in few hours. However, common experience shows that, in part at least for essentially irrational reasons, there is currently a lack of confidence in these approaches. An effort should be made by the software producers towards more transparency, in order to improve the confidence of their consumers. Past experience with the later should be helpful in avoiding repetition of similar errors and in taking the necessary steps to ensure effective implementation. Controlled access to these data could be particularly helpful in validating new in silico approaches. The software packages devoted to ADME prediction, especially of metabolism, have not yet been adequately validated and still require improvements to be effective.
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