opthitlead
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opthitlead [2013/10/09 08:35] – rkiss | opthitlead [2024/04/09 08:37] (current) – rkiss | ||
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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 >>]]__** | + | **__[[usecasepropcalc|Property calculator »]]__** |
- | **__[[usecasepropcalc|Property calculator >> | + | **__[[usecasetoxcheck|Toxicity checker |
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- | **__[[usecasetoxcheck|Toxicity checker | + | |
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- | **__[[usecases|Go back to use cases >>]]__** | + | **__[[usecases|Go back to use cases »]]__** |
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- | ====== Property calculator ====== | + | |
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- | ADMET properties heavily depend on physicochemical properties. For example, high logP (> 5) and molecular weight (> 500 g/mol) are typically associated with unsuitable ADMET profile. Property calculator creates a physicochemical property profile for your compound in seconds. You can reject compounds with unsuitable logP, insufficient number of H-bond acceptors/ | + | |
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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. Check the calculated properties of your original hit/lead. Depending on your **[[http:// | + | |
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- | 5. Go back and draw a slightly modified version of your hit/lead | + | |
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- | 6. Click on **" | + | |
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- | 7. After the calculation finishes you can check the individual properties and see if problematic properties got improved due to your modification in the hit/lead structure | + | |
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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 >> | + | |
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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:// | + | |
- | + | ||
- | 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:// | + | |
- | **__[[usecases|Go back to use cases >> |
opthitlead.txt · Last modified: 2024/04/09 08:37 by rkiss