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The use of in silico prediction of ADME/Tox properties is gaining acceptance as a useful assessment tool for early identification
of likely drug candidate failures. However, until now, it has been difficult to locate reliable models for the prediction of
human pharmacokinetics in silico.
Strand Genomics Pvt. Ltd. has developed five human PK models and is offering them in partnership with Bio-Rad Informatics
as part of the KnowItAll Informatics System, ADME/Tox Edition.
Several machine-learning methods including neural networks, decision trees and support vector machines
were employed to identify a small set from 1054 molecular descriptors that correlated with each pharmacokinetic parameter.
The input to the predictors is the 3-D structure of a molecule, which is used to compute the descriptors that are utilized by the models.
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<td width="150">
<p><span class="subSubtitles">Plasma
Protein Binding</span><span class="generalCONTENT"><br>
Expressed as fraction of total drug in the
<br>
plasma of drug bound to the plasma proteins
</span><a href="modelPlasma.html" target="mainFrame" class="generalContentMore">More
>></a> </p></td>
<td width="8" align="center"><img src="images/line.gif" width="1" height="50"></td>
<td width="139"><span class="subSubtitles">Bioavailability</span><span class="generalCONTENT">
Expressed as a fraction of the total oral
dose of a drug that reaches the plasma upon
absorption in the gut & first pass metabolism
</span><a href="modelBioavailability.html" target="mainFrame" class="generalContentMore">More
>></a> </td>
<td width="8" align="center"><img src="images/line.gif" width="1" height="50"></td>
<td width="140"><span class="subSubtitles">Volume
of Distribution</span><span class="generalCONTENT"><br>
Expressed in L/Kg– It is a measure of
the total distribution vol. available to a
drug in the body </span><span class="generalContentMore"><a href="modelRateAbsorption.html" target="mainFrame"><br>
More >></a></span></td>
<td width="7" align="center"><img src="images/line.gif" width="1" height="50"></td>
<td width="135"><span class="subSubtitles">Elimination
Half-life</span><span class="generalCONTENT">
Expressed in hours– It measures the
half life of a drug observed in the plasma
</span><span class="generalContentMore"><a href="modelRateAbsorption.html" target="mainFrame"><br>
More >></a></span></td>
<td width="8">
<div align="center"><img src="images/line.gif" width="1" height="50"></div></td>
<td width="136"><span class="subSubtitles">Rate
of Absorption</span><span class="subtitles"><br>
</span><span class="generalCONTENT">Expressed
in 1/hour– It measures the rate at which
a drug is absorbed orally from the gut into
the plasma </span><span class="generalContentMore"><a href="modelRateAbsorption.html" target="mainFrame"><br>
More >></a></span><a href="modelRateAbsorption.html"></a></td>
</tr>
</table>
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