applications
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applications [2013/10/09 22:08] – rkiss | applications [2014/01/01 15:27] – flack | ||
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====== LEAD OPTIMIZATION ====== | ====== LEAD OPTIMIZATION ====== | ||
- | {{: | + | {{: |
- | Continuously | + | Mcule offers a continuously |
- | **[[1clickdocking|1-Click Docking]]** | + | ===== 1-CLICK DOCKING ===== |
Molecular docking simulations predict the binding orientation and affinity of a ligand to a target. 1-Click Docking is the easiest molecular docking solution online. It has been designed to quickly test and rank-order ideas of medicinal chemists. Ideas can be prioritized based on the docking scores (predicted binding affinity) and interactions can be visualized between the ligand and the target. | Molecular docking simulations predict the binding orientation and affinity of a ligand to a target. 1-Click Docking is the easiest molecular docking solution online. It has been designed to quickly test and rank-order ideas of medicinal chemists. Ideas can be prioritized based on the docking scores (predicted binding affinity) and interactions can be visualized between the ligand and the target. | ||
- | **[[1clickscaffoldhop|1-Click Scaffold Hop]]** | + | **[[1clickdocking|Learn more »]]** |
+ | ===== 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, | Scaffold hopping is about finding novel active ligands structurally different from a reference ligand (Query). Scaffold hopping can be particularly useful during lead optimization, | ||
- | **[[propcalc|Property calculator]]** | + | **[[1clickscaffoldhop|Learn more »]]** |
+ | ===== 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. 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/ | 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/ | ||
- | **[[toxicitychecker|Toxicity checker]]** | + | **[[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. | 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. | ||
- | **[[Ideaval|Idea validator]]** | + | **[[toxicitychecker|Learn more »]]** |
+ | ===== IDEA VALIDATOR ===== | ||
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 | 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 »]]** |
applications.txt · Last modified: 2024/04/09 08:35 by rkiss