applications
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====== LEAD OPTIMIZATION ====== | ====== LEAD OPTIMIZATION ====== | ||
- | {{:icon_big.png|}} | + | 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. In the course of a drug discovery project, after identifying a hit or lead molecule, the next step is the optimization of multiple properties of the hit/lead. Some of the properties that typically need further optimization are binding affinity to the target, selectivity (affinity to off-targets) and [[http://en.wikipedia.org/ |
- | Continuously growing set of simple, ready-to use modeling applications specifically designed to evaluate and generate ideas in the lead optimization process. | + | ===== 1-CLICK DOCKING ===== |
- | **[[1clickdocking|1-Click Docking]]** | + | Molecular docking simulations predict the binding orientation and affinity of a ligand to a target. |
- | | + | **[[1clickdocking|Learn more »]]** |
- | | + | ===== 1-CLICK SCAFFOLD HOP ===== |
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- | **[[1clickscaffoldhop|1-Click Scaffold Hop]]** | + | Scaffold hopping is about finding novel active ligands structurally different from a reference ligand (Query). Scaffold hopping can be particularly useful during lead optimization, |
- | | + | **[[1clickscaffoldhop|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.1381270360.txt.gz · Last modified: 2013/10/08 22:12 by rkiss