applications
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====== LEAD OPTIMIZATION ====== | ====== LEAD OPTIMIZATION ====== | ||
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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:// | 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:// | ||
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**[[1clickdocking|Learn more »]]** | **[[1clickdocking|Learn more »]]** | ||
- | ===== 1-CLICK SCAFFOLD HOP ===== | ||
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- | Scaffold hopping is about finding novel active ligands structurally different from a reference ligand (Query). Scaffold hopping can be particularly useful during lead optimization, | ||
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- | **[[1clickscaffoldhop|Learn more »]]** | ||
===== PROPERTY CALCULATOR ===== | ===== 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. 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/ | 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/ | ||
- | **[[propcalc|Learn more >>]]** | + | **[[propcalc|Learn more »]]** |
===== TOXICITY CHECKER ===== | ===== TOXICITY CHECKER ===== | ||
applications.txt · Last modified: 2024/04/09 08:35 by rkiss