applications
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- | ====== 1-Click Applications ====== | + | {{ : |
- | Simple, ready-to use modeling applications specifically designed to evaluate and generate ideas in the lead optimization process. | + | ====== LEAD OPTIMIZATION ====== |
- | Continuously growing set of simple modeling applications to get immediate feedback of your idea | ||
- | **[[1clickdocking|1-Click Docking]]** | + | Mcule offers a continuously growing set of intuitive, easy-to-use modeling applications specifically designed to evaluate and generate ideas in the hit/lead optimization process. In the course of a drug discovery project, after identifying a hit or lead molecule, the next step is the optimization of multiple properties of the hit/lead. Some of the properties that typically need further optimization are binding affinity to the target, selectivity (affinity to off-targets) and [[http:// |
- | Single ligand docking into a single target | + | ===== 1-CLICK DOCKING ===== |
- | Visualize or download the best binding poses | + | |
- | Rank your ideas based on docking scores and the formation of critical interactions | + | |
- | TRY IT NOW | + | |
- | **[[1clickscaffoldhop|1-Click | + | Molecular docking simulations predict the binding orientation and affinity of a ligand to a target. |
- | Draw a reference structure and discover new scaffolds in just a few seconds | + | **[[1clickdocking|Learn more »]]** |
- | Generate new ideas to replace toxic, IP protected and other problematic substructures | + | ===== 1-CLICK SCAFFOLD HOP ===== |
- | Intuitive visualization helps to understand the similarity between the query and the identified scaffold | + | |
- | TRY IT NOW | + | |
- | **[[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, |
- | Create a physicochemical property profile for your compound in a second | + | **[[1clickscaffoldhop|Learn more »]]** |
- | Reject compounds with unsuitable logP, insufficient number of H-bond acceptors/ | + | ===== PROPERTY CALCULATOR ===== |
- | Prioritize compounds with highest ligand efficiency (low number of heavy atoms and logP) | + | |
- | TRY IT NOW | + | |
- | **[[toxicitychecker|Toxicity checker]]** | + | 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 a physicochemical property profile for your compound in seconds. You can reject compounds with unsuitable logP, insufficient number of H-bond acceptors/ |
- | Searching for substructures commonly found in toxic and promiscuous ligands | + | **[[propcalc|Learn |
- | Based on more than 100 SMARTS toxic matching rules | + | ===== TOXICITY CHECKER ===== |
- | Reject problematic compounds to avoid toxicity, selectivity and pharmacokinetic issues in further development | + | |
+ | 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 ===== | ||
- | Mcule.com' | + | Idea validator offers a fully customizable solution to validate |
- | 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. | + | **[[Ideaval|Learn more »]]** |
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- | 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. | + | |
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- | 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. | + | |
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- | Mcule applications can be accessed under the ' | + | |
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- | The following applications are currently available: | + | |
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- | **[[1clickdocking|1-Click Docking]]** | + | |
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- | **[[1clickscaffoldhop|1-Click Scaffold Hop]]** | + | |
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- | **[[propcalc|Property calculator]]** | + | |
- | + | ||
- | **[[toxicitychecker|Toxicity checker]]** | + | |
- | + | ||
- | **[[Ideaval|Idea validator]]** | + |
applications.txt · Last modified: 2024/04/09 08:35 by rkiss