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 »]]** |
+ | ===== PROPERTY CALCULATOR ===== | ||
- | The following applications | + | ADMET properties heavily depend on physicochemical properties. For example, high logP (> 5) and molecular weight (> 500 g/ |
- | **[[1clickdocking|1-Click Docking]]** | + | **[[propcalc|Learn more »]]** |
+ | ===== TOXICITY CHECKER ===== | ||
- | **[[1clickscaffoldhop|1-Click Scaffold Hop]]** | + | 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. |
- | **[[propcalc|Property calculator]]** | + | **[[toxicitychecker|Learn more »]]** |
+ | ===== IDEA VALIDATOR ===== | ||
- | **[[toxicitychecker|Toxicity checker]]** | + | Idea validator offers a fully customizable solution to validate and prioritize synthetic ideas. Business rules can be easily implemented. Feature set that can be integrated includes: activity prediction, target profiling, physicochemical property alerts, toxic alerts, commercial availability check |
- | **[[Ideaval|Idea validator]]** | + | **[[Ideaval|Learn more »]]** |
applications.txt · Last modified: 2024/04/09 08:35 by rkiss