applications
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applications [2013/02/24 21:09] – rkiss | applications [2013/10/11 08:45] – [LEAD OPTIMIZATION] rkiss | ||
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Continuously growing set of simple, ready-to use modeling applications specifically designed to evaluate and generate ideas in the lead optimization process. | Continuously growing set of simple, ready-to use modeling applications specifically designed to evaluate and generate ideas in the lead optimization process. | ||
- | **[[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 >>]]** |
- | * Draw a reference structure and discover new scaffolds in just a few seconds | + | ===== 1-CLICK SCAFFOLD HOP ===== |
- | * 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]]** | + | 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|Learn more >>]]** |
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- | | + | |
- | **[[toxicitychecker|Toxicity checker]]** | + | ===== PROPERTY CALCULATOR ===== |
- | * Searching for substructures commonly found in toxic and promiscuous ligands | + | ADMET properties heavily depend |
- | * Based on more than 100 SMARTS toxic matching rules | + | |
- | * Reject problematic compounds to avoid toxicity, selectivity | + | |
- | **[[Ideaval|Idea validator]]** | + | **[[propcalc|Learn more >> |
+ | |||
+ | ===== TOXICITY CHECKER ===== | ||
+ | |||
+ | 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 >>]]** | ||
- | * Fully customizable solution to validate and prioritize synthetic ideas | ||
- | * Business rules can be easily applied | ||
- | * Features: activity prediction, target profiling, physicochemical property alerts, toxic alerts, commercial availability check |
applications.txt · Last modified: 2024/04/09 08:35 by rkiss