usecasetoxcheck
Differences
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usecasetoxcheck [2013/10/09 08:36] – created rkiss | usecasetoxcheck [2013/10/10 16:11] (current) – flack | ||
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Certain structural elements of a molecule can be responsible for toxicity. In fact, some substructural motifs occur more frequently in toxic compounds than in non-toxic ones. It therefore makes sense to eliminate such structural motifs from hits/leads as early as possible. Toxicity Checker is based on more than 100 toxic and promiscuous scaffolds. It displays an alert, when such a motif is found, and it displays the incriminated part of the molecule. | Certain structural elements of a molecule can be responsible for toxicity. In fact, some substructural motifs occur more frequently in toxic compounds than in non-toxic ones. It therefore makes sense to eliminate such structural motifs from hits/leads as early as possible. Toxicity Checker is based on more than 100 toxic and promiscuous scaffolds. It displays an alert, when such a motif is found, and it displays the incriminated part of the molecule. | ||
- | 1. Go to **[[http:// | + | 1. Go to **[[https:// |
2. Specify your existing hit/lead (either by drawing or by providing a chemical identifier such as mcule ID, SMILES, InChI or InChIKey) | 2. Specify your existing hit/lead (either by drawing or by providing a chemical identifier such as mcule ID, SMILES, InChI or InChIKey) | ||
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7. Continue the modifications, | 7. Continue the modifications, | ||
- | 8. You can use the other Lead Optimization tools, such as **[[http:// | + | 8. You can use the other Lead Optimization tools, such as **[[https:// |
**__[[usecases|Go back to use cases >> | **__[[usecases|Go back to use cases >> |
usecasetoxcheck.txt · Last modified: 2013/10/10 16:11 by flack