applications
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====== LEAD OPTIMIZATION ====== | ====== LEAD OPTIMIZATION ====== | ||
- | {{: | + | Mcule offers a continuously |
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- | Continuously | + | |
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- | **[[1clickdocking|1-Click Docking]]** | + | |
- | * Single ligand docking into a single target | + | ===== 1-CLICK DOCKING ===== |
- | * Visualize or download the best binding poses | + | |
- | * Rank your ideas based on docking scores and the formation of critical interactions | + | |
- | **[[1clickscaffoldhop|1-Click | + | Molecular docking simulations predict the binding orientation and affinity of a ligand to a target. |
- | | + | **[[1clickdocking|Learn more »]]** |
- | | + | ===== PROPERTY CALCULATOR ===== |
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- | **[[propcalc|Property calculator]]** | + | 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. |
- | | + | **[[propcalc|Learn more »]]** |
- | | + | ===== TOXICITY CHECKER ===== |
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- | **[[toxicitychecker|Toxicity checker]]** | + | 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. |
- | | + | **[[toxicitychecker|Learn |
- | | + | ===== IDEA VALIDATOR ===== |
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- | **[[Ideaval|Idea validator]]** | + | Idea validator |
- | | + | **[[Ideaval|Learn more »]]** |
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applications.1381270416.txt.gz · Last modified: 2013/10/08 22:13 by rkiss