applications
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- | ====== 1-Click Applications ====== | + | {{ : |
- | {{: | + | ====== LEAD OPTIMIZATION ====== |
- | Continuously | + | Mcule offers a continuously |
- | **[[1clickdocking|1-Click Docking]]** | + | ===== 1-CLICK DOCKING ===== |
- | * Single ligand | + | Molecular |
- | * Visualize or download | + | |
- | * Rank your ideas based on docking scores and the formation of critical | + | |
- | **[[1clickscaffoldhop|1-Click Scaffold Hop]]** | + | **[[1clickdocking|Learn more »]]** |
+ | ===== PROPERTY CALCULATOR ===== | ||
- | * Draw a reference structure | + | 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 |
- | * Generate new ideas to replace toxic, IP protected and other problematic substructures | + | |
- | * Intuitive visualization helps to understand the similarity between the query and the identified scaffold | + | |
- | **[[propcalc|Property calculator]]** | + | **[[propcalc|Learn more »]]** |
+ | ===== TOXICITY CHECKER ===== | ||
- | * Create | + | Certain structural elements of a molecule can be responsible |
- | * Reject | + | |
- | * Prioritize compounds with highest ligand efficiency (low number of heavy atoms and logP) | + | |
- | **[[toxicitychecker|Toxicity checker]]** | + | **[[toxicitychecker|Learn more »]]** |
+ | ===== IDEA VALIDATOR ===== | ||
- | * Searching for substructures commonly found in toxic and promiscuous ligands | + | Idea validator offers a fully customizable solution to validate |
- | * Based on more than 100 SMARTS toxic matching | + | |
- | * Reject problematic compounds to avoid toxicity, selectivity and pharmacokinetic issues in further development | + | |
- | 1-Click Applications available under the ' | + | **[[Ideaval|Learn more »]]** |
- | + | ||
- | 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 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. | + | |
- | + | ||
- | + | ||
- | **[[Ideaval|Idea validator]]** | + |
applications.txt · Last modified: 2024/04/09 08:35 by rkiss