opthitlead
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opthitlead [2013/10/09 08:36] – rkiss | opthitlead [2014/01/01 15:51] (current) – flack | ||
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====== Optimize hits and leads ====== | ====== Optimize hits and leads ====== | ||
- | [[http:// | + | [[http:// |
Mcule offers a continuously growing set of intuitive, easy-to-use modeling applications specifically designed to evaluate and generate ideas in the hit/lead optimization process. | Mcule offers a continuously growing set of intuitive, easy-to-use modeling applications specifically designed to evaluate and generate ideas in the hit/lead optimization process. | ||
- | **__[[usecase1cd|Optimize binding affinity and selectivity with 1-Click Docking | + | **__[[usecase1cd|Optimize binding affinity and selectivity with 1-Click Docking |
- | **__[[usecase1csh|Generate new ideas and eliminate problematic parts by 1-Click Scaffold Hop >>]]__** | + | **__[[usecase1csh|Generate new ideas and eliminate problematic parts by 1-Click Scaffold Hop »]]__** |
- | **__[[usecasepropcalc|Property calculator | + | **__[[usecasepropcalc|Property calculator |
- | **__[[usecasetoxcheck|Toxicity checker | + | **__[[usecasetoxcheck|Toxicity checker |
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- | **__[[usecases|Go back to use cases >>]]__** | + | **__[[usecases|Go back to use cases »]]__** |
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- | ====== Toxicity checker ====== | ||
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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. | ||
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- | 1. Go to **[[http:// | ||
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- | 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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- | 3. Click on **" | ||
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- | 4. If the compound contains any potential toxic substructure, | ||
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- | 5. Go back and try to modify the problematic motif of your hit/lead | ||
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- | 6. Click on **" | ||
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- | 7. Continue the modifications, | ||
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- | 8. You can use the other Lead Optimization tools, such as **[[http:// | ||
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- | **__[[usecases|Go back to use cases >> |
opthitlead.txt · Last modified: 2014/01/01 15:51 by flack