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 to make very difficult molecule modeling tasks accessible by chemists and biologists in their everyday work. | ||
- | 1-Click Docking can help prioritizing your ideas if the structure | + | Mcule offers a continuously growing set of intuitive, easy-to-use modeling applications specifically designed to evaluate and generate |
- | 1-Click Scaffold Hop uses the powerful scaffold hopping tool FTrees Visual Similarities of BioSolveIt to help you generate new ideas or to get purchasable compounds that can show the same activity. FTrees are running on a specially selected diverse set of [[purchasable|4M+ purchasable compounds]] available at mcule.com. | + | ===== 1-CLICK DOCKING ===== |
- | Mcule applications | + | Molecular docking simulations predict the binding orientation and affinity of a ligand to a target. 1-Click Docking is the easiest molecular docking solution online. It has been designed to quickly test and rank-order ideas of medicinal chemists. Ideas can be prioritized based on the docking scores (predicted binding affinity) and interactions can be visualized between the ligand and the target. |
- | The following applications are currently available: | + | **[[1clickdocking|Learn more »]]** |
+ | ===== 1-CLICK SCAFFOLD HOP ===== | ||
- | **[[1clickdocking|1-Click | + | 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|1-Click Scaffold Hop]]** | + | **[[1clickscaffoldhop|Learn more »]]** |
+ | ===== PROPERTY CALCULATOR ===== | ||
- | **[[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. |
- | **[[toxicitychecker|Toxicity checker]]** | + | **[[propcalc|Learn more »]]** |
+ | ===== TOXICITY CHECKER ===== | ||
- | **[[Ideaval|Idea validator]]** | + | 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. |
+ | |||
+ | **[[toxicitychecker|Learn more »]]** | ||
+ | ===== IDEA VALIDATOR ===== | ||
+ | |||
+ | Idea validator | ||
+ | |||
+ | **[[Ideaval|Learn more »]]** |
applications.txt · Last modified: 2024/04/09 08:35 by rkiss