applications
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applications [2013/02/24 21:09] – rkiss | applications [2014/01/01 15:27] – flack | ||
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- | ====== | + | ====== |
- | {{:app.png|}} | + | {{:icon_big.png?65|}} |
- | 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 >>]]** |
- | * Searching for substructures commonly found in toxic and promiscuous ligands | + | ===== TOXICITY CHECKER ===== |
- | * Based on more than 100 SMARTS toxic matching rules | + | |
- | * Reject problematic compounds to avoid toxicity, selectivity and pharmacokinetic issues in further development | + | |
- | **[[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 »]]** |
- | * Business rules can be easily | + | ===== IDEA VALIDATOR ===== |
- | * Features: activity prediction, target profiling, physicochemical property alerts, toxic alerts, commercial availability check | + | |
+ | Idea validator offers a fully customizable solution to validate and prioritize synthetic ideas. Business rules can be easily | ||
+ | |||
+ | **[[Ideaval|Learn more »]]** |
applications.txt · Last modified: 2024/04/09 08:35 by rkiss