applications
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- | ====== Applications ====== | + | {{ : |
- | Mcule.com' | + | ====== LEAD OPTIMIZATION ====== |
- | Beside help in phys-chem profiling and avoiding toxicity, special applications called 1-Click Applications are designed | + | Mcule offers a continuously growing set of intuitive, easy-to-use modeling |
- | 1-Click Docking can help prioritizing your ideas if the structure of the target protein is known. Estimation of binding orientation and binding affinity makes it possible to check the formation of critical interactions and to rank different structures from sketch. | + | ===== 1-CLICK DOCKING ===== |
- | 1-Click | + | Molecular docking simulations predict the binding orientation and affinity of a ligand to a target. |
- | Mcule applications can be accessed under the ' | + | **[[1clickdocking|Learn more »]]** |
+ | ===== 1-CLICK SCAFFOLD HOP ===== | ||
- | The following applications | + | Scaffold hopping is about finding novel active ligands structurally different from a reference ligand (Query). Scaffold hopping can be particularly useful during lead optimization, |
- | **[[1clickdocking|1-Click Docking]]** | + | **[[1clickscaffoldhop|Learn more »]]** |
+ | ===== PROPERTY CALCULATOR ===== | ||
- | **[[1clickscaffoldhop|1-Click Scaffold Hop]]** | + | 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|Property calculator]]** | + | **[[propcalc|Learn more »]]** |
+ | ===== TOXICITY CHECKER ===== | ||
- | **[[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. |
- | **[[Ideaval|Idea validator]]** | + | **[[toxicitychecker|Learn more »]]** |
+ | ===== IDEA VALIDATOR ===== | ||
+ | |||
+ | Idea validator | ||
+ | |||
+ | **[[Ideaval|Learn more »]]** |
applications.txt · Last modified: 2024/04/09 08:35 by rkiss