Differences

This shows you the differences between two versions of the page.

--- applications [2014/01/01 15:27] – flack
+++ applications [2024/04/09 08:35] (current) – rkiss
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+{{ :icon_big.png?65|}}
 ====== LEAD OPTIMIZATION ======
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 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://en.wikipedia.org/wiki/ADME|ADMET]] properties.
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 **[[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, when certain parts of lead molecules need to be replaced to fix IP, toxicity, selectivity or pharmacokinetic issues. 1-Click Scaffold Hop utilizes the powerful FTrees Visual Similarities algorithm (link), which can identify structurally different scaffolds that are still active.
-**[[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/donors, too many rotatable bonds, etc.
-**[[propcalc|Learn more >>]]**
+**[[propcalc|Learn more »]]**
 ===== TOXICITY CHECKER =====