applications
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applications [2013/02/24 20:46] – rkiss | applications [2014/01/16 18:40] – flack | ||
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- | ====== 1-Click Applications ====== | + | {{ : |
- | {{: | + | ====== LEAD OPTIMIZATION ====== |
- | Simple, ready-to use modeling applications specifically designed to evaluate and generate ideas in the lead optimization process. | ||
- | **// | + | 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 | + | |
- | [[https:// | + | **[[1clickdocking|Learn more »]]** |
+ | ===== 1-CLICK SCAFFOLD HOP ===== | ||
- | **[[1clickscaffoldhop|1-Click Scaffold Hop]]** | + | Scaffold hopping is about finding novel active ligands structurally different from a reference ligand (Query). Scaffold hopping can be particularly useful during lead optimization, |
- | Draw a reference structure and discover new scaffolds in just a few seconds | + | **[[1clickscaffoldhop|Learn more »]]** |
- | Generate new ideas to replace toxic, IP protected and other problematic substructures | + | ===== PROPERTY CALCULATOR ===== |
- | Intuitive visualization helps to understand the similarity between the query and the identified scaffold | + | |
- | TRY IT NOW | + | |
- | **[[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. |
- | Create a physicochemical property profile for your compound in a second | + | **[[propcalc|Learn more »]]** |
- | Reject compounds with unsuitable logP, insufficient number of H-bond acceptors/ | + | ===== TOXICITY CHECKER ===== |
- | Prioritize compounds with highest ligand efficiency (low number of heavy atoms and logP) | + | |
- | TRY IT NOW | + | |
- | **[[toxicitychecker|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. |
- | Searching for substructures commonly found in toxic and promiscuous ligands | + | **[[toxicitychecker|Learn |
- | Based on more than 100 SMARTS toxic matching rules | + | ===== IDEA VALIDATOR ===== |
- | Reject problematic compounds to avoid toxicity, selectivity and pharmacokinetic issues in further development | + | |
+ | 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, target profiling, physicochemical property alerts, toxic alerts, commercial availability check | ||
- | + | **[[Ideaval|Learn more »]]** | |
- | Mcule.com' | + | |
- | + | ||
- | 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 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. | + | |
- | + | ||
- | Mcule applications can be accessed under the ' | + | |
- | + | ||
- | The following applications are currently available: | + | |
- | + | ||
- | **[[1clickdocking|1-Click Docking]]** | + | |
- | + | ||
- | **[[1clickscaffoldhop|1-Click Scaffold Hop]]** | + | |
- | + | ||
- | **[[propcalc|Property calculator]]** | + | |
- | + | ||
- | **[[toxicitychecker|Toxicity checker]]** | + | |
- | + | ||
- | **[[Ideaval|Idea validator]]** | + |
applications.txt · Last modified: 2024/04/09 08:35 by rkiss