applications
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applications [2013/02/24 21:03] – rkiss | applications [2014/01/16 18:41] – flack | ||
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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 »]]** |
+ | ===== 1-CLICK SCAFFOLD HOP ===== | ||
- | * Draw a reference | + | Scaffold hopping is about finding novel active ligands structurally different from a reference |
- | * Generate new ideas to replace toxic, IP protected and other problematic substructures | + | |
- | * Intuitive visualization helps to understand | + | |
- | **[[propcalc|Property calculator]]** | + | **[[1clickscaffoldhop|Learn more »]]** |
+ | ===== PROPERTY CALCULATOR ===== | ||
- | * Create | + | 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 |
- | * Reject | + | |
- | * Prioritize compounds with highest ligand efficiency (low number of heavy atoms and logP) | + | |
- | **[[toxicitychecker|Toxicity checker]]** | + | **[[propcalc|Learn more »]]** |
+ | ===== TOXICITY CHECKER ===== | ||
- | * Searching | + | Certain structural elements of a molecule can be responsible |
- | * Based on more than 100 SMARTS | + | |
- | * Reject problematic compounds to avoid toxicity, selectivity | + | |
- | 1-Click Applications available under the ' | + | **[[toxicitychecker|Learn more »]]** |
+ | ===== IDEA VALIDATOR ===== | ||
- | 1-Click Docking | + | 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, |
- | 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|Learn more »]]** |
- | + | ||
- | + | ||
- | **[[Ideaval|Idea validator]]** | + |
applications.txt · Last modified: 2024/04/09 08:35 by rkiss