applications
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- | ====== 1-Click Applications ====== | + | {{ : |
- | {{: | + | ====== LEAD OPTIMIZATION ====== |
- | 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]]** | + | 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 | + | |
- | **[[1clickscaffoldhop|1-Click | + | Molecular docking simulations predict the binding orientation and affinity of a ligand to a target. |
- | | + | **[[1clickdocking|Learn more »]]** |
- | | + | ===== 1-CLICK SCAFFOLD HOP ===== |
- | | + | |
- | **[[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 »]]** |
- | | + | ===== PROPERTY CALCULATOR ===== |
- | | + | |
- | **[[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/ |
- | | + | **[[propcalc|Learn |
- | | + | ===== TOXICITY CHECKER ===== |
- | | + | |
- | 1-Click Applications available under the ' | + | Certain structural elements of a molecule |
- | 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. | + | **[[toxicitychecker|Learn more »]]** |
+ | ===== IDEA VALIDATOR ===== | ||
- | 1-Click Scaffold Hop uses the powerful scaffold hopping tool FTrees Visual Similarities of BioSolveIt | + | Idea validator offers a fully customizable solution |
- | + | **[[Ideaval|Learn more »]]** | |
- | **[[Ideaval|Idea validator]]** | + |
applications.txt · Last modified: 2024/04/09 08:35 by rkiss